4-[3-(carbamoylmethyl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 647477
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCN(C(=O)N(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCN(CC1)C(=O)N(C)C)c1cccc(c1)F
• InChI: InChI=1S/C18H23FN6O2/c1-23(2)18(27)24-8-6-12(7-9-24)17-21-16(11-15(20)26)22-25(17)14-5-3-4-13(19)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H2,20,26)
• InChIKey: AFMLDIRYTBMDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(carbamoylmethyl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[5-(carbamoylmethyl)-2-(3-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[3-(2-amino-2-oxoethyl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.181021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1701864
• LogD (pH = 7.4): 1.1701957
• Log P: 1.1701958
• 摩尔折射率: 99.5092 cm^3
• 极化性: 37.484024 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.82
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4