N-[4-(3-methylphenyl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 709293
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC21CCC2)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H30N2O2/c1-18-4-2-5-21(16-18)19-6-8-22(9-7-19)27-24(29)20-10-14-28(15-11-20)25(30)23-17-26(23)12-3-13-26/h2,4-9,16,20,23H,3,10-15,17H2,1H3,(H,27,29)
• InChIKey: AXBMWPSEHQZWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-(spiro[2.3]hex-1-ylcarbonyl)-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): 4.432827
• LogD (pH = 7.4): 4.432828
• Log P: 4.4328284
• 摩尔折射率: 120.3176 cm^3
• 极化性: 47.227024 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: 3.43
• LOG S: -7.09
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4