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

• ChemBase编号: 833521
• 分子式: C20H23F3N4OS
• 平均质量: 424.4830296
• 单一同位素质量: 424.15446704
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3cnc(nc3)SC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N4OS/c1-29-19-25-10-15(11-26-19)13-27-7-3-4-14(12-27)9-24-18(28)16-5-2-6-17(8-16)20(21,22)23/h2,5-6,8,10-11,14H,3-4,7,9,12-13H2,1H3,(H,24,28)
• InChIKey: PIAMOPCERBPAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• 别名: N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7158791
• LogD (pH = 7.4): 3.2857356
• Log P: 3.5623403
• 摩尔折射率: 110.1589 cm^3
• 极化性: 40.609592 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5