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

• ChemBase编号: 509422
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: N1(C(=O)C2CC=CCC2)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC=CC1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H30N2O2/c1-19-6-5-9-23(18-19)20-10-12-24(13-11-20)27-25(29)21-14-16-28(17-15-21)26(30)22-7-3-2-4-8-22/h2-3,5-6,9-13,18,21-22H,4,7-8,14-17H2,1H3,(H,27,29)
• InChIKey: IZBQOIQHGDEYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-cyclohexen-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): 4.8367023
• LogD (pH = 7.4): 4.8367033
• Log P: 4.836704
• 摩尔折射率: 123.4147 cm^3
• 极化性: 47.729614 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: 3.75
• LOG S: -6.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4