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

• ChemBase编号: 398183
• 分子式: C15H20F3N5O3
• 平均质量: 375.3462096
• 单一同位素质量: 375.15182419
• SMILES: C1(C(=O)N2CC(n3nnc(c3)C(=O)NCCO)CCC2)(C(F)(F)F)CC1
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)C1(CC1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O3/c16-15(17,18)14(3-4-14)13(26)22-6-1-2-10(8-22)23-9-11(20-21-23)12(25)19-5-7-24/h9-10,24H,1-8H2,(H,19,25)
• InChIKey: RMOOWNVLCSXMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-{1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-(1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20163536
• LogD (pH = 7.4): 0.20161614
• Log P: 0.20163572
• 摩尔折射率: 95.548 cm^3
• 极化性: 31.229778 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -1.28
• LOG S: -2.15
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5