3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(3,4,5-trifluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 529613
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)Nc2cc(c(c(c2)F)F)F)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)Nc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C16H18F3N5O2/c1-23-13(8-25)21-22-15(23)9-3-2-4-24(7-9)16(26)20-10-5-11(17)14(19)12(18)6-10/h5-6,9,25H,2-4,7-8H2,1H3,(H,20,26)
• InChIKey: WFBABMBIPNWSGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.640594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75207365
• LogD (pH = 7.4): 0.75211114
• Log P: 0.752114
• 摩尔折射率: 90.3338 cm^3
• 极化性: 32.07325 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.64
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3