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

• ChemBase编号: 862456
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)OC)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)OC
• InChI: InChI=1S/C21H24N2O4/c1-26-19-7-3-5-16(13-19)15-8-10-18(11-9-15)22-20(24)17-6-4-12-23(14-17)21(25)27-2/h3,5,7-11,13,17H,4,6,12,14H2,1-2H3,(H,22,24)
• InChIKey: DAOIQMOSQGFPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(3-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 3-{[4-(3-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: methyl 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): 3.189229
• LogD (pH = 7.4): 3.189229
• Log P: 3.189229
• 摩尔折射率: 103.9875 cm^3
• 极化性: 40.88712 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.5
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5