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

• ChemBase编号: 434942
• 分子式: C20H26F3N5O
• 平均质量: 409.4485496
• 单一同位素质量: 409.20894514
• SMILES: c1(nnn(c1)C1CN(Cc2cc(C(F)(F)F)ccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C20H26F3N5O/c1-3-27(4-2)19(29)18-14-28(25-24-18)17-9-6-10-26(13-17)12-15-7-5-8-16(11-15)20(21,22)23/h5,7-8,11,14,17H,3-4,6,9-10,12-13H2,1-2H3
• InChIKey: NSELWRHEZMOQOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7301313
• LogD (pH = 7.4): 3.2613385
• Log P: 3.5042193
• 摩尔折射率: 117.132 cm^3
• 极化性: 38.904785 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4