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

• ChemBase编号: 433168
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O2/c1-14(26)21-9-6-15-7-10-24(11-8-15)19(27)18-13-25(23-22-18)12-16-4-2-3-5-17(16)20/h2-5,13,15H,6-12H2,1H3,(H,21,26)
• InChIKey: ZCEGZEGZDQTEQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8898305
• LogD (pH = 7.4): 1.8898307
• Log P: 1.8898307
• 摩尔折射率: 115.5572 cm^3
• 极化性: 39.434654 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.04
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6