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

• ChemBase编号: 351432
• 分子式: C21H25FN2OS
• 平均质量: 372.4994032
• 单一同位素质量: 372.16716265
• SMILES: C(=O)(NCC1CN(Cc2cc(SC)ccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2OS/c1-26-20-6-2-4-16(12-20)14-24-11-3-5-17(15-24)13-23-21(25)18-7-9-19(22)10-8-18/h2,4,6-10,12,17H,3,5,11,13-15H2,1H3,(H,23,25)
• InChIKey: BHMMALHULVLRFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.215792
• LogD (pH = 7.4): 2.970836
• Log P: 4.071918
• 摩尔折射率: 107.7913 cm^3
• 极化性: 40.971333 Å^3
• 极化表面积: 32.34 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: 4.23
• LOG S: -4.66
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5