N-[3-(3-chlorophenyl)phenyl]-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 742988
• 分子式: C25H27ClN2O2
• 平均质量: 422.94708
• 单一同位素质量: 422.17610579
• SMILES: N1(C(=O)C2CC=CCC2)CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC=CC1)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClN2O2/c26-22-10-4-8-20(16-22)21-9-5-11-23(17-21)27-24(29)18-12-14-28(15-13-18)25(30)19-6-2-1-3-7-19/h1-2,4-5,8-11,16-19H,3,6-7,12-15H2,(H,27,29)
• InChIKey: VZDBMDFUQKJWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9273257
• LogD (pH = 7.4): 4.9273267
• Log P: 4.927327
• 摩尔折射率: 123.1783 cm^3
• 极化性: 47.789867 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4