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

• ChemBase编号: 653158
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)OCCC)CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O4/c1-3-15-29-23(27)25-13-11-17(12-14-25)22(26)24-21-10-5-4-9-20(21)18-7-6-8-19(16-18)28-2/h4-10,16-17H,3,11-15H2,1-2H3,(H,24,26)
• InChIKey: VULXUJIPSJRECY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.912652
• LogD (pH = 7.4): 3.9126515
• Log P: 3.912652
• 摩尔折射率: 113.4141 cm^3
• 极化性: 44.57633 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: 2.95
• LOG S: -4.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7