2-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 524246
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C22H23N5O2/c1-16-7-2-3-8-17(16)14-27-15-20(24-25-27)22(29)26-12-6-9-18(13-26)21(28)19-10-4-5-11-23-19/h2-5,7-8,10-11,15,18H,6,9,12-14H2,1H3
• InChIKey: KTILXWHOUWDADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine-3-carbonyl)pyridine
• 别名: (1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.278185
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0928032
• LogD (pH = 7.4): 3.0933948
• Log P: 3.0934024
• 摩尔折射率: 120.9881 cm^3
• 极化性: 41.30456 Å^3
• 极化表面积: 80.98 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: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.89
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5