methyl 4-{[3-(3-chlorophenyl)phenyl]carbamoyl}piperidine-1-carboxylate

• ChemBase编号: 787507
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)OC)CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-26-20(25)23-10-8-14(9-11-23)19(24)22-18-7-3-5-16(13-18)15-4-2-6-17(21)12-15/h2-7,12-14H,8-11H2,1H3,(H,22,24)
• InChIKey: JEYMYTMKOJIFRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.886372
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7950375
• LogD (pH = 7.4): 3.7950373
• Log P: 3.7950375
• 摩尔折射率: 102.4831 cm^3
• 极化性: 40.23241 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4