propan-2-yl 4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidine-1-carboxylate

• ChemBase编号: 744489
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1)OC(C)C
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)OC(C)C
• InChI: InChI=1S/C23H35N3O3/c1-18(2)29-23(28)26-14-10-19(11-15-26)8-9-22(27)24-21-12-13-25(17-21)16-20-6-4-3-5-7-20/h3-7,18-19,21H,8-17H2,1-2H3,(H,24,27)
• InChIKey: GVLHFUKGWLVCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidine-1-carboxylate
• 别名: isopropyl 4-{3-[(1-benzylpyrrolidin-3-yl)amino]-3-oxopropyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.630021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0776123
• LogD (pH = 7.4): 1.6950142
• Log P: 2.6240716
• 摩尔折射率: 114.5255 cm^3
• 极化性: 44.81041 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8