N-[4-(3-methylphenyl)phenyl]-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine-4-carboxamide

• ChemBase编号: 590023
• 分子式: C29H30N2O2
• 平均质量: 438.5607
• 单一同位素质量: 438.23072821
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C29H30N2O2/c1-20-6-5-9-24(18-20)21-10-12-25(13-11-21)30-28(32)23-14-16-31(17-15-23)29(33)27-19-26(27)22-7-3-2-4-8-22/h2-13,18,23,26-27H,14-17,19H2,1H3,(H,30,32)/t26-,27+/m0/s1
• InChIKey: BQMUHOXYGUYLBA-RRPNLBNLSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2857423
• LogD (pH = 7.4): 5.2857423
• Log P: 5.2857423
• 摩尔折射率: 133.1387 cm^3
• 极化性: 52.056446 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -7.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5