3-[1-(thiolan-3-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 371262
• 分子式: C20H27F3N2OS
• 平均质量: 400.5013896
• 单一同位素质量: 400.17961915
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C3CCSC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C20H27F3N2OS/c21-20(22,23)17-3-1-2-16(12-17)13-24-19(26)5-4-15-6-9-25(10-7-15)18-8-11-27-14-18/h1-3,12,15,18H,4-11,13-14H2,(H,24,26)
• InChIKey: ROEDZOQPNOSBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(thiolan-3-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[1-(thiolan-3-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(tetrahydro-3-thienyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.193846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.122095376
• LogD (pH = 7.4): 1.2294999
• Log P: 3.5522983
• 摩尔折射率: 104.593 cm^3
• 极化性: 39.592487 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.45
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6