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

• ChemBase编号: 821053
• 分子式: C23H29FN2OS
• 平均质量: 400.5525632
• 单一同位素质量: 400.19846278
• SMILES: N1(Cc2ccc(SC)cc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2OS/c1-28-22-9-4-20(5-10-22)17-26-14-12-18(13-15-26)6-11-23(27)25-16-19-2-7-21(24)8-3-19/h2-5,7-10,18H,6,11-17H2,1H3,(H,25,27)
• InChIKey: HFOFHZDTYYBZGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4665645
• LogD (pH = 7.4): 3.1529057
• Log P: 4.533049
• 摩尔折射率: 116.4655 cm^3
• 极化性: 44.872784 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.22
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7