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

• ChemBase编号: 426555
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN5O2/c18-15-4-2-1-3-13(15)11-23-12-16(20-21-23)17(25)19-7-10-22-8-5-14(24)6-9-22/h1-4,12,14,24H,5-11H2,(H,19,25)
• InChIKey: APJDGCNZDQVNQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8120987
• LogD (pH = 7.4): 0.8107417
• Log P: 1.1456187
• 摩尔折射率: 108.0823 cm^3
• 极化性: 36.68773 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 0.59
• LOG S: -3.1
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6