3-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)pyridine

• ChemBase编号: 745419
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)nnn(c1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H20ClN5O/c21-17-8-6-15(7-9-17)13-25-14-18(23-24-25)20(27)26-11-2-1-5-19(26)16-4-3-10-22-12-16/h3-4,6-10,12,14,19H,1-2,5,11,13H2
• InChIKey: IBOIPIKZMYKXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-2-yl)pyridine
• 别名: 3-(1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3809383
• LogD (pH = 7.4): 3.4485714
• Log P: 3.4495244
• 摩尔折射率: 115.5035 cm^3
• 极化性: 39.506374 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4