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

• ChemBase编号: 864683
• 分子式: C18H19F3N4OS
• 平均质量: 396.4298696
• 单一同位素质量: 396.12316691
• SMILES: C(=O)(c1c(nccc1)SC)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4OS/c1-27-17-14(5-2-8-22-17)16(26)24-13-4-3-9-25(11-13)15-7-6-12(10-23-15)18(19,20)21/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,24,26)
• InChIKey: JIINJUZQUYZCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-3-carboxamide
• 别名: 2-(methylthio)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.536972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4942102
• LogD (pH = 7.4): 3.6795175
• Log P: 3.6825273
• 摩尔折射率: 100.8077 cm^3
• 极化性: 36.59169 Å^3
• 极化表面积: 58.12 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: 3.49
• LOG S: -6.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3