N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 396436
• 分子式: C18H23ClFN5O
• 平均质量: 379.8595232
• 单一同位素质量: 379.15751628
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H23ClFN5O/c1-2-24(11-14-15(19)6-3-7-16(14)20)18(26)17-12-25(23-22-17)10-13-5-4-8-21-9-13/h3,6-7,12-13,21H,2,4-5,8-11H2,1H3
• InChIKey: SAWOBYXJVZRSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5530206
• LogD (pH = 7.4): -0.08221492
• Log P: 2.6780162
• 摩尔折射率: 111.0762 cm^3
• 极化性: 37.59261 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6