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

• ChemBase编号: 313392
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(C(=O)N2C(CCNC(=O)C)CCCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-14(26)21-10-9-16-7-4-5-11-25(16)19(27)18-13-24(23-22-18)12-15-6-2-3-8-17(15)20/h2-3,6,8,13,16H,4-5,7,9-12H2,1H3,(H,21,26)
• InChIKey: CMCCJXQLSXGIBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5632035
• LogD (pH = 7.4): 1.5632036
• Log P: 1.5632036
• 摩尔折射率: 110.7184 cm^3
• 极化性: 37.24608 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: 1.07
• LOG S: -3.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6