N-(4-fluoro-2-methylphenyl)-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 817104
• 分子式: C23H27FN2O2S
• 平均质量: 414.5360832
• 单一同位素质量: 414.17772733
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C23H27FN2O2S/c1-16-14-18(24)10-11-20(16)25-22(27)12-9-17-6-5-13-26(15-17)23(28)19-7-3-4-8-21(19)29-2/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-2H3,(H,25,27)
• InChIKey: ZDTZPEHRBYVXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(methylthio)benzoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.774115
• LogD (pH = 7.4): 4.774115
• Log P: 4.774115
• 摩尔折射率: 118.7046 cm^3
• 极化性: 44.265224 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -6.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5