N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 865348
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-17-6-5-13-26(15-17)19-11-9-18(10-12-19)14-23-22(28)21-16-27(25-24-21)20-7-3-2-4-8-20/h2-4,7-12,16-17H,5-6,13-15H2,1H3,(H,23,28)
• InChIKey: FCJHGUPUNLNTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.67069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8565726
• LogD (pH = 7.4): 4.1800165
• Log P: 4.186211
• 摩尔折射率: 112.0346 cm^3
• 极化性: 42.266098 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5