1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 172995
• 分子式: C27H36ClN5O4
• 平均质量: 530.05884
• 单一同位素质量: 529.24558234
• SMILES: C1N(CCN(C1)c1cc(ccc1)Cl)CCCn1nc(n(c1=O)CCOc1ccccc1)C(OCOC)C
• Canonical SMILES: COCOC(c1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C27H36ClN5O4/c1-22(37-21-35-2)26-29-33(27(34)32(26)18-19-36-25-10-4-3-5-11-25)13-7-12-30-14-16-31(17-15-30)24-9-6-8-23(28)20-24/h3-6,8-11,20,22H,7,12-19,21H2,1-2H3
• InChIKey: KGMZBWNECBSLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
• 别名: 2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-2,4-dihydro-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one; Methoxymethoxy Nefazodone

登记号

• PubChem SID: 164228905
• PubChem CID: 71750093

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8163545
• LogD (pH = 7.4): 4.2377872
• Log P: 4.4102
• 摩尔折射率: 144.5494 cm^3
• 极化性: 55.779247 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Alcohols; Chloroform; Dcihloromethane; Ethyl Acetate
• 外观: Viscous Yellow Oil

详细说明

Toronto Research Chemicals - M262930

Derivative of a Nefazodone (N389100) metabolite used in the treatment of depression and other mental disorders.

参考文献

• Barbhaiya, R., et al.: Eur. J. Clin. Pharmacol., 49, 221 (1995)
• Greene, D., et al.: Clin. Pharmacokinet., 33, 260 (1995)
• Kalgutkar, A., et al.: Drug Metab. Dispos., 33, 243 (1995)