1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 421886
• 分子式: C18H23ClFN5O2
• 平均质量: 395.8589232
• 单一同位素质量: 395.1524309
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H23ClFN5O2/c19-16-9-14(20)5-4-13(16)10-25-11-17(22-23-25)18(27)21-6-8-24-7-2-1-3-15(24)12-26/h4-5,9,11,15,26H,1-3,6-8,10,12H2,(H,21,27)
• InChIKey: YOZCWNFZFFHVJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.120532066
• LogD (pH = 7.4): 1.6178533
• Log P: 2.1902921
• 摩尔折射率: 112.6789 cm^3
• 极化性: 38.262573 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.57
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7