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

• ChemBase编号: 736062
• 分子式: C19H24F3N5O3
• 平均质量: 427.4207696
• 单一同位素质量: 427.18312431
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c20-19(21,22)30-16-4-2-14(3-5-16)12-26-9-6-15(7-10-26)27-13-17(24-25-27)18(29)23-8-1-11-28/h2-5,13,15,28H,1,6-12H2,(H,23,29)
• InChIKey: XASOWIVAYLNJPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724349
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62282765
• LogD (pH = 7.4): 1.1511766
• Log P: 2.0326452
• 摩尔折射率: 111.2132 cm^3
• 极化性: 38.53655 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.37
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8