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

• ChemBase编号: 373668
• 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)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H22ClN5O2/c22-18-5-3-16(4-6-18)13-27-14-20(24-25-27)21(28)26-10-7-19(8-11-26)29-15-17-2-1-9-23-12-17/h1-6,9,12,14,19H,7-8,10-11,13,15H2
• InChIKey: ONAJYMMZSDGNBW-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-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4404283
• LogD (pH = 7.4): 2.499752
• Log P: 2.5005774
• 摩尔折射率: 122.1668 cm^3
• 极化性: 42.0572 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -4.61
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6