N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 406846
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: N1(C(=O)C2=CCCCC2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N2O2/c29-25(23-15-13-22(14-16-23)21-9-3-1-4-10-21)27-18-20-8-7-17-28(19-20)26(30)24-11-5-2-6-12-24/h1,3-4,9-11,13-16,20H,2,5-8,12,17-19H2,(H,27,29)
• InChIKey: VOFNADSOCRLGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-{[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.414532
• LogD (pH = 7.4): 4.4145355
• Log P: 4.4145355
• 摩尔折射率: 121.6889 cm^3
• 极化性: 47.598377 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.87
• LOG S: -7.14
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5