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

• ChemBase编号: 405540
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CCN1CCCCC1
• InChI: InChI=1S/C18H24ClN5O/c1-22(11-12-23-9-5-2-6-10-23)18(25)17-14-24(21-20-17)13-15-7-3-4-8-16(15)19/h3-4,7-8,14H,2,5-6,9-13H2,1H3
• InChIKey: SVTQGWKTHSTOGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29854348
• LogD (pH = 7.4): 2.0722501
• Log P: 2.9016013
• 摩尔折射率: 111.3967 cm^3
• 极化性: 37.87204 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.71
• LOG S: -2.51
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6