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

• ChemBase编号: 484221
• 分子式: C23H29FN2OS
• 平均质量: 400.5525632
• 单一同位素质量: 400.19846278
• SMILES: N1(Cc2cc(SC)ccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C23H29FN2OS/c1-17-13-20(24)9-10-22(17)25-23(27)11-8-18-6-4-12-26(15-18)16-19-5-3-7-21(14-19)28-2/h3,5,7,9-10,13-14,18H,4,6,8,11-12,15-16H2,1-2H3,(H,25,27)
• InChIKey: QCFJXJTXKNKTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(methylthio)benzyl]-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): 2.4295723
• LogD (pH = 7.4): 4.149472
• Log P: 5.4175196
• 摩尔折射率: 118.3755 cm^3
• 极化性: 44.787106 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6