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

• ChemBase编号: 361633
• 分子式: C19H22F3N5O3
• 平均质量: 425.4048896
• 单一同位素质量: 425.16747425
• SMILES: c1(nnn(c1)C1CN(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N5O3/c1-30-9-7-23-17(28)16-12-27(25-24-16)15-6-3-8-26(11-15)18(29)13-4-2-5-14(10-13)19(20,21)22/h2,4-5,10,12,15H,3,6-9,11H2,1H3,(H,23,28)
• InChIKey: LYBBJQZRKNIWNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.876547
• LogD (pH = 7.4): 1.8765279
• Log P: 1.8765476
• 摩尔折射率: 114.1107 cm^3
• 极化性: 37.524414 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.78
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5