3-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 436885
• 分子式: C20H29F3N2OS
• 平均质量: 402.5172696
• 单一同位素质量: 402.19526922
• SMILES: C(c1cc(CNC(=O)CCC2CCN(CC2)C(CSC)C)ccc1)(F)(F)F
• Canonical SMILES: CSCC(N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2OS/c1-15(14-27-2)25-10-8-16(9-11-25)6-7-19(26)24-13-17-4-3-5-18(12-17)20(21,22)23/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,24,26)
• InChIKey: FUUAPFPQUNANKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.7591541
• Log P: 4.1244493
• 摩尔折射率: 106.396 cm^3
• 极化性: 40.304203 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
• Acid pKa: 14.259529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6876148

Provided by Chembridge

• Log P: 4.18
• LOG S: -5.28
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1