1-(cyclohex-3-en-1-ylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 606284
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C26H32N2O2/c1-30-23-11-7-10-22(18-23)24-12-5-6-13-25(24)27-26(29)21-14-16-28(17-15-21)19-20-8-3-2-4-9-20/h2-3,5-7,10-13,18,20-21H,4,8-9,14-17,19H2,1H3,(H,27,29)
• InChIKey: YYWHTNLBEUJANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-cyclohexen-1-ylmethyl)-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4716799
• LogD (pH = 7.4): 2.305687
• Log P: 4.939498
• 摩尔折射率: 125.1083 cm^3
• 极化性: 48.829742 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5