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

• ChemBase编号: 341463
• 分子式: C19H20F3N3OS
• 平均质量: 395.4418096
• 单一同位素质量: 395.12791794
• SMILES: C(=O)(c1c(SC)cccc1)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3OS/c1-27-16-7-3-2-6-15(16)18(26)24-14-5-4-10-25(12-14)17-9-8-13(11-23-17)19(20,21)22/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,24,26)
• InChIKey: CLOGDJJXYIPXQC-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}benzamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
• 别名: 2-(methylthio)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.542164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1177077
• LogD (pH = 7.4): 4.3027363
• Log P: 4.3057423
• 摩尔折射率: 102.6511 cm^3
• 极化性: 37.411877 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.92
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3