1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 840118
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)C1=CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=CCCC1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O2/c1-18-5-4-8-22(17-18)19-9-11-23(12-10-19)26-24(28)20-13-15-27(16-14-20)25(29)21-6-2-3-7-21/h4-6,8-12,17,20H,2-3,7,13-16H2,1H3,(H,26,28)
• InChIKey: MYCAWEWRCHAHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-N-(3'-methyl-4-biphenylyl)-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): 4.6044426
• LogD (pH = 7.4): 4.604444
• Log P: 4.6044445
• 摩尔折射率: 118.573 cm^3
• 极化性: 45.883476 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: 4.49
• LOG S: -6.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4