5-(2-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 478896
• 分子式: C29H36ClN5O4
• 平均质量: 554.08024
• 单一同位素质量: 553.24558234
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCCCC1CCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C29H36ClN5O4/c30-22-6-4-8-24(18-22)34-14-12-33(13-15-34)20-21-5-3-9-25(17-21)39-16-10-23-7-1-2-11-35(23)27(36)19-26-28(37)32-29(38)31-26/h3-6,8-9,17-18,23,26H,1-2,7,10-16,19-20H2,(H2,31,32,37,38)
• InChIKey: KQUMODAFJPMEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 5-(2-{2-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)ethyl]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.63338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.89564085
• LogD (pH = 7.4): 2.578836
• Log P: 3.014965
• 摩尔折射率: 150.3169 cm^3
• 极化性: 57.905575 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -6.0
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 9