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

• ChemBase编号: 820838
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)OCC)CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O4/c1-3-28-22(26)24-14-6-7-17(15-24)21(25)23-20-9-5-4-8-19(20)16-10-12-18(27-2)13-11-16/h4-5,8-13,17H,3,6-7,14-15H2,1-2H3,(H,23,25)
• InChIKey: BMYUSPOXQLDTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[2-(4-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 3-{[2-(4-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: ethyl 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): 3.546037
• LogD (pH = 7.4): 3.5460365
• Log P: 3.546037
• 摩尔折射率: 108.7361 cm^3
• 极化性: 42.7305 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: 2.51
• LOG S: -4.13
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6