1,4-dimethyl 2-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]butanedioate

• ChemBase编号: 490458
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(NC(CC(=O)OC)C(=O)OC)CC2)cc1
• Canonical SMILES: COC(=O)CC(C(=O)OC)NC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C23H33N3O5/c1-30-22(28)16-20(23(29)31-2)24-18-9-13-25(14-10-18)19-7-5-17(6-8-19)15-21(27)26-11-3-4-12-26/h5-8,18,20,24H,3-4,9-16H2,1-2H3
• InChIKey: DXFPNQIBXKLEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]butanedioate
• IUPAC传统名: 1,4-dimethyl 2-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]butanedioate
• 别名: dimethyl N-(1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-4-piperidinyl)aspartate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48142686
• LogD (pH = 7.4): 1.088891
• Log P: 1.1057268
• 摩尔折射率: 117.2593 cm^3
• 极化性: 45.608162 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.67
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8