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

• ChemBase编号: 346973
• 分子式: C18H19F3N4OS
• 平均质量: 396.4298696
• 单一同位素质量: 396.12316691
• SMILES: C(c1cnc(N2CC(NC(=O)CSc3ncccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CSc1ccccn1
• InChI: InChI=1S/C18H19F3N4OS/c19-18(20,21)13-6-7-15(23-10-13)25-9-3-4-14(11-25)24-16(26)12-27-17-5-1-2-8-22-17/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,24,26)
• InChIKey: ZOTWUUWISZGOGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.464836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0007107
• LogD (pH = 7.4): 3.1885517
• Log P: 3.191594
• 摩尔折射率: 99.7837 cm^3
• 极化性: 36.790302 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5