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

• ChemBase编号: 451444
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN(C1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C17H22FN5O/c1-12-19-16(21-22(12)2)20-17(24)23-9-3-4-14(11-23)10-13-5-7-15(18)8-6-13/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21,24)
• InChIKey: PSTLIVHEIHRQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorobenzyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.651364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8043668
• LogD (pH = 7.4): 2.8043444
• Log P: 2.8043675
• 摩尔折射率: 103.3813 cm^3
• 极化性: 33.57544 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3