[4-(4-methoxyphenyl)butan-2-yl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 383027
• 分子式: C22H34N6O2
• 平均质量: 414.54436
• 单一同位素质量: 414.27432436
• SMILES: c1(nnn(c1)CCN(C(CCc1ccc(cc1)OC)C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)CCC(N(CCn1nnc(c1)C(=O)N1CCN(CC1)C)C)C
• InChI: InChI=1S/C22H34N6O2/c1-18(5-6-19-7-9-20(30-4)10-8-19)26(3)13-16-28-17-21(23-24-28)22(29)27-14-11-25(2)12-15-27/h7-10,17-18H,5-6,11-16H2,1-4H3
• InChIKey: OIYZUPCLOFSKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(4-methoxyphenyl)butan-2-yl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [4-(4-methoxyphenyl)butan-2-yl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: 4-(4-methoxyphenyl)-N-methyl-N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-butanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2284625
• LogD (pH = 7.4): 0.1951879
• Log P: 2.2864437
• 摩尔折射率: 130.738 cm^3
• 极化性: 45.48334 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.25
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 8