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

• ChemBase编号: 326328
• 分子式: C20H26F3N5O2
• 平均质量: 425.4479496
• 单一同位素质量: 425.20385976
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(OC(F)(F)F)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)OC(F)(F)F)CC
• InChI: InChI=1S/C20H26F3N5O2/c1-3-27(4-2)19(29)18-14-28(25-24-18)16-6-5-11-26(13-16)12-15-7-9-17(10-8-15)30-20(21,22)23/h7-10,14,16H,3-6,11-13H2,1-2H3
• InChIKey: VBBZNRJDBRAAKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.649507
• LogD (pH = 7.4): 3.4057398
• Log P: 4.0574822
• 摩尔折射率: 114.2286 cm^3
• 极化性: 39.659374 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 4.13
• LOG S: -3.84
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5