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

• ChemBase编号: 667387
• 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)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: CCCOC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O4/c1-3-14-29-23(27)25-13-5-7-19(16-25)22(26)24-20-11-9-17(10-12-20)18-6-4-8-21(15-18)28-2/h4,6,8-12,15,19H,3,5,7,13-14,16H2,1-2H3,(H,24,26)
• InChIKey: OSDQODMBYDITMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.068559
• LogD (pH = 7.4): 4.068559
• Log P: 4.068559
• 摩尔折射率: 113.2601 cm^3
• 极化性: 44.57285 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: 4.12
• LOG S: -5.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7