1-[2-({1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]piperidine-3-carboxamide

• ChemBase编号: 444647
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN6O2/c19-15-6-2-1-4-13(15)11-25-12-16(22-23-25)18(27)21-7-9-24-8-3-5-14(10-24)17(20)26/h1-2,4,6,12,14H,3,5,7-11H2,(H2,20,26)(H,21,27)
• InChIKey: CVEZPTLEGIPNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({1-[(2-fluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-({[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.706219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6873349
• LogD (pH = 7.4): 0.07774744
• Log P: 0.7882918
• 摩尔折射率: 109.8197 cm^3
• 极化性: 36.946674 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.42
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7