1,4-dimethyl 2-[(1-{4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]phenyl}piperidin-4-yl)amino]butanedioate

• ChemBase编号: 345975
• 分子式: C24H35N3O6
• 平均质量: 461.5512
• 单一同位素质量: 461.25258586
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NC(CC(=O)OC)C(=O)OC)CC3)cc2)CCC(CC1)O
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C24H35N3O6/c1-32-23(30)16-21(24(31)33-2)25-18-7-11-26(12-8-18)19-5-3-17(4-6-19)15-22(29)27-13-9-20(28)10-14-27/h3-6,18,20-21,25,28H,7-16H2,1-2H3
• InChIKey: MBKUBMQBZJROCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.606311
• LogD (pH = 7.4): 0.001153186
• Log P: 0.017989017
• 摩尔折射率: 123.4426 cm^3
• 极化性: 48.090664 Å^3
• 极化表面积: 108.41 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: 7
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.97
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 8