4-[(3,4-dimethoxyphenyl)methyl]-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 382767
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C24H36N4O4/c1-31-21-6-5-18(15-22(21)32-2)17-28-14-9-25-24(30)20(28)16-23(29)27-12-7-19(8-13-27)26-10-3-4-11-26/h5-6,15,19-20H,3-4,7-14,16-17H2,1-2H3,(H,25,30)
• InChIKey: CDAIYYDCSOQJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxyphenyl)methyl]-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(3,4-dimethoxyphenyl)methyl]-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(3,4-dimethoxybenzyl)-3-{2-oxo-2-[4-(1-pyrrolidinyl)-1-piperidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.760837
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6271882
• LogD (pH = 7.4): -2.0193238
• Log P: 0.3224573
• 摩尔折射率: 123.4986 cm^3
• 极化性: 48.121723 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -0.5
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5