N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide

• ChemBase编号: 499981
• 分子式: C10H16FN5O
• 平均质量: 241.2653432
• 单一同位素质量: 241.13388838
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C10H16FN5O/c1-7-12-9(14-15(7)2)13-10(17)16-5-3-8(11)4-6-16/h8H,3-6H2,1-2H3,(H,13,14,17)
• InChIKey: JPWFCGOPFJFLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.651516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07710462
• LogD (pH = 7.4): 0.07708219
• Log P: 0.07710531
• 摩尔折射率: 73.8875 cm^3
• 极化性: 22.290579 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1