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

• ChemBase编号: 726888
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C20H24F3N5O2/c1-3-26(4-2)19(30)17-13-28(25-24-17)16-8-10-27(11-9-16)18(29)14-6-5-7-15(12-14)20(21,22)23/h5-7,12-13,16H,3-4,8-11H2,1-2H3
• InChIKey: BMDCFIVQOLGHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{1-[3-(trifluoromethyl)benzoyl]-4-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): 2.4034119
• LogD (pH = 7.4): 2.403412
• Log P: 2.403412
• 摩尔折射率: 117.6819 cm^3
• 极化性: 38.570915 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.04
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3