2-(phenylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 650036
• 分子式: C19H20F3N3OS
• 平均质量: 395.4418096
• 单一同位素质量: 395.12791794
• SMILES: C(c1cnc(N2CC(NC(=O)CSc3ccccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CSc1ccccc1
• InChI: InChI=1S/C19H20F3N3OS/c20-19(21,22)14-8-9-17(23-11-14)25-10-4-5-15(12-25)24-18(26)13-27-16-6-2-1-3-7-16/h1-3,6-9,11,15H,4-5,10,12-13H2,(H,24,26)
• InChIKey: UPRAGEFWYPXQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(phenylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: 2-(phenylthio)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.70475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6267736
• LogD (pH = 7.4): 3.8118026
• Log P: 3.8148086
• 摩尔折射率: 101.6271 cm^3
• 极化性: 37.61497 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5