1-[(2-chlorophenyl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 828025
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-14-6-2-1-5-13(14)11-23-12-15(20-21-23)17(25)19-8-10-22-9-4-3-7-16(22)24/h1-2,5-6,12H,3-4,7-11H2,(H,19,25)
• InChIKey: DAYJBGPUXHYTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[2-(2-oxo-1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7260246
• LogD (pH = 7.4): 1.726006
• Log P: 1.726025
• 摩尔折射率: 106.1255 cm^3
• 极化性: 35.772713 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: 1.74
• LOG S: -3.46
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6