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

• ChemBase编号: 318779
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2c(F)cccc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H23FN6O/c18-16-4-2-1-3-14(16)10-20-17(25)23-7-5-13(6-8-23)11-24-12-15(9-19)21-22-24/h1-4,12-13H,5-11,19H2,(H,20,25)
• InChIKey: NHNLASWGELQTCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8664608
• LogD (pH = 7.4): -0.20137805
• Log P: 0.6990771
• 摩尔折射率: 104.2123 cm^3
• 极化性: 35.186756 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.32
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5