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

• ChemBase编号: 553939
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(N1CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)OC(C)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)C(=O)OC(C)C
• InChI: InChI=1S/C23H28N2O4/c1-16(2)29-23(27)25-14-6-7-18(15-25)22(26)24-21-9-5-4-8-20(21)17-10-12-19(28-3)13-11-17/h4-5,8-13,16,18H,6-7,14-15H2,1-3H3,(H,24,26)
• InChIKey: FEVSXGFQIFVYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 3-{[2-(4-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 3-{[2-(4-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: isopropyl 3-{[(4'-methoxybiphenyl-2-yl)amino]carbonyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.337399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.962612
• LogD (pH = 7.4): 3.9626114
• Log P: 3.962612
• 摩尔折射率: 113.1549 cm^3
• 极化性: 44.573532 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.53
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6