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

• ChemBase编号: 578900
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2cc(c3ccc(cc3)C)ccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)NC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C22H25N5O/c1-15-8-10-17(11-9-15)18-5-3-7-20(13-18)24-22(28)27-12-4-6-19(14-27)21-23-16(2)25-26-21/h3,5,7-11,13,19H,4,6,12,14H2,1-2H3,(H,24,28)(H,23,25,26)
• InChIKey: RAYRWJRIAABQQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.408897
• LogD (pH = 7.4): 4.400304
• Log P: 4.4091134
• 摩尔折射率: 113.1373 cm^3
• 极化性: 42.981102 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: 2.97
• LOG S: -4.47
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3