5-acetyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}thiophene-2-carboxamide

• ChemBase编号: 514248
• 分子式: C18H18F3N3O2S
• 平均质量: 397.4146296
• 单一同位素质量: 397.10718249
• SMILES: s1c(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2S/c1-11(25)14-5-6-15(27-14)17(26)23-13-3-2-8-24(10-13)16-7-4-12(9-22-16)18(19,20)21/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,26)
• InChIKey: RFVCICUVKZWRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.379752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.092459
• LogD (pH = 7.4): 3.277487
• Log P: 3.2804933
• 摩尔折射率: 96.969 cm^3
• 极化性: 35.133205 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.61
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4