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

• ChemBase编号: 557694
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1nc(cn1CC1CN(C(=O)NCCc2ccc(F)cc2)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN6O/c19-16-5-3-14(4-6-16)7-8-21-18(26)24-9-1-2-15(11-24)12-25-13-17(10-20)22-23-25/h3-6,13,15H,1-2,7-12,20H2,(H,21,26)
• InChIKey: RBJWQMZVYLUTCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.536222
• LogD (pH = 7.4): 0.1288677
• Log P: 1.0292951
• 摩尔折射率: 108.8685 cm^3
• 极化性: 37.098927 Å^3
• 极化表面积: 89.07 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: 2
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6