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

• ChemBase编号: 601365
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)OCCC)CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: CCCOC(=O)N1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C23H28N2O4/c1-3-15-29-23(27)25-14-6-7-18(16-25)22(26)24-21-9-5-4-8-20(21)17-10-12-19(28-2)13-11-17/h4-5,8-13,18H,3,6-7,14-16H2,1-2H3,(H,24,26)
• InChIKey: GGASWDWHNQOMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 3-{[2-(4-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: propyl 3-{[2-(4-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: propyl 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): 4.068559
• LogD (pH = 7.4): 4.0685587
• Log P: 4.068559
• 摩尔折射率: 113.2601 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.69
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7