4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 453264
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C22H25N5O/c1-15-5-3-6-18(13-15)19-7-4-8-20(14-19)24-22(28)27-11-9-17(10-12-27)21-23-16(2)25-26-21/h3-8,13-14,17H,9-12H2,1-2H3,(H,24,28)(H,23,25,26)
• InChIKey: ULIPTAWZZHWUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• 别名: N-(3'-methylbiphenyl-3-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.136796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2629657
• LogD (pH = 7.4): 4.2555065
• Log P: 4.2631736
• 摩尔折射率: 113.2913 cm^3
• 极化性: 42.982147 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.43
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3