2-(4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase编号: 520131
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: C(=O)(c1c(c2ccc(cc2)F)cccc1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3O/c1-27-15-12-21(13-16-27)28-14-4-5-20(17-28)26-24(29)23-7-3-2-6-22(23)18-8-10-19(25)11-9-18/h2-3,6-11,20-21H,4-5,12-17H2,1H3,(H,26,29)
• InChIKey: IGHJZPQRDMXRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: 4'-fluoro-N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.558408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4517539
• LogD (pH = 7.4): 1.2120605
• Log P: 3.3485045
• 摩尔折射率: 116.0671 cm^3
• 极化性: 45.62472 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.22
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4