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

• ChemBase编号: 833118
• 分子式: C19H27F3N2OS
• 平均质量: 388.4906896
• 单一同位素质量: 388.17961915
• SMILES: C(c1ccc(NC(=O)CCC2CN(CCCSC)CCC2)cc1)(F)(F)F
• Canonical SMILES: CSCCCN1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N2OS/c1-26-13-3-12-24-11-2-4-15(14-24)5-10-18(25)23-17-8-6-16(7-9-17)19(20,21)22/h6-9,15H,2-5,10-14H2,1H3,(H,23,25)
• InChIKey: XKNVNMPUVOGMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[3-(methylthio)propyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8985252
• LogD (pH = 7.4): 2.14767
• Log P: 4.2947907
• 摩尔折射率: 103.5574 cm^3
• 极化性: 38.466385 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7