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

• ChemBase编号: 748702
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(N1CCC(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CC1)OC(C)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)OC(C)C
• InChI: InChI=1S/C23H28N2O4/c1-16(2)29-23(27)25-12-10-17(11-13-25)22(26)24-20-8-4-6-18(14-20)19-7-5-9-21(15-19)28-3/h4-9,14-17H,10-13H2,1-3H3,(H,24,26)
• InChIKey: GFCXZKXTYRPXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-{[3-(3-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-{[3-(3-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: isopropyl 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): 3.8067045
• LogD (pH = 7.4): 3.8067045
• Log P: 3.8067045
• 摩尔折射率: 113.3089 cm^3
• 极化性: 44.573963 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: 3.58
• LOG S: -5.15
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6