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

• ChemBase编号: 410677
• 分子式: C19H24F3N5O2
• 平均质量: 411.4213696
• 单一同位素质量: 411.18820969
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N5O2/c20-19(21,22)15-4-1-3-14(11-15)12-26-8-5-16(6-9-26)27-13-17(24-25-27)18(29)23-7-2-10-28/h1,3-4,11,13,16,28H,2,5-10,12H2,(H,23,29)
• InChIKey: WJDBEHVHUHNKIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58752894
• LogD (pH = 7.4): 1.0796173
• Log P: 1.4793822
• 摩尔折射率: 114.1166 cm^3
• 极化性: 37.772514 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: -4.69
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7