N-(3-hydroxypropyl)-1-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 373394
• 分子式: C19H24F3N5O2
• 平均质量: 411.4213696
• 单一同位素质量: 411.18820969
• SMILES: c1(nnn(c1)C1CCN(Cc2c(C(F)(F)F)cccc2)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N5O2/c20-19(21,22)16-5-2-1-4-14(16)12-26-9-6-15(7-10-26)27-13-17(24-25-27)18(29)23-8-3-11-28/h1-2,4-5,13,15,28H,3,6-12H2,(H,23,29)
• InChIKey: NSVQRBUKIVDZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-1-{1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7242565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7355436
• LogD (pH = 7.4): 0.97937703
• Log P: 1.4793822
• 摩尔折射率: 114.1166 cm^3
• 极化性: 37.772522 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.37
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7