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

• ChemBase编号: 330394
• 分子式: C21H22ClN5O2
• 平均质量: 411.88468
• 单一同位素质量: 411.14620265
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H22ClN5O2/c22-18-7-5-16(6-8-18)12-27-14-20(24-25-27)21(28)26-10-2-4-19(13-26)29-15-17-3-1-9-23-11-17/h1,3,5-9,11,14,19H,2,4,10,12-13,15H2
• InChIKey: WJSZQFXPJHSXKN-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-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 极化性: 42.05719 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.897832
• LogD (pH = 7.4): 2.957155
• Log P: 2.9579804
• 摩尔折射率: 121.946 cm^3

Provided by Chembridge

• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.8