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

• ChemBase编号: 755315
• 分子式: C19H24F3N5O3
• 平均质量: 427.4207696
• 单一同位素质量: 427.18312431
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(OC(F)(F)F)cc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c20-19(21,22)30-16-6-4-14(5-7-16)11-26-9-1-3-15(12-26)27-13-17(24-25-27)18(29)23-8-2-10-28/h4-7,13,15,28H,1-3,8-12H2,(H,23,29)
• InChIKey: NWPFLXVUAUQCQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0807787
• LogD (pH = 7.4): 1.8371907
• Log P: 2.4900482
• 摩尔折射率: 110.9924 cm^3
• 极化性: 38.536503 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: 3.09
• LOG S: -4.37
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8