N-{[1-(thian-4-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 391854
• 分子式: C19H25F3N2OS
• 平均质量: 386.4748096
• 单一同位素质量: 386.16396909
• SMILES: C(c1cc(C(=O)NCC2CN(C3CCSCC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C19H25F3N2OS/c20-19(21,22)16-5-1-4-15(11-16)18(25)23-12-14-3-2-8-24(13-14)17-6-9-26-10-7-17/h1,4-5,11,14,17H,2-3,6-10,12-13H2,(H,23,25)
• InChIKey: FAZHIVOONRPEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(thian-4-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(thian-4-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586371
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.12630694
• LogD (pH = 7.4): 0.9645668
• Log P: 3.3070345
• 摩尔折射率: 100.6302 cm^3
• 极化性: 37.560814 Å^3
• 极化表面积: 32.34 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: 3.2
• LOG S: -5.66
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4