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

• ChemBase编号: 789227
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)OCC)CCC(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-3-28-22(26)24-12-10-16(11-13-24)21(25)23-19-8-4-6-17(14-19)18-7-5-9-20(15-18)27-2/h4-9,14-16H,3,10-13H2,1-2H3,(H,23,25)
• InChIKey: DYYNNEPAZIKFBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3901296
• LogD (pH = 7.4): 3.3901293
• Log P: 3.3901296
• 摩尔折射率: 108.8901 cm^3
• 极化性: 42.73093 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: 3.24
• LOG S: -4.75
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6