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

• ChemBase编号: 701036
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3O/c1-27-14-11-23(12-15-27)28-13-3-6-22(17-28)26-24(29)20-5-2-4-19(16-20)18-7-9-21(25)10-8-18/h2,4-5,7-10,16,22-23H,3,6,11-15,17H2,1H3,(H,26,29)
• InChIKey: RKSIIKKUIJDXJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.154922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3720887
• LogD (pH = 7.4): 1.2931944
• Log P: 3.3485045
• 摩尔折射率: 116.0671 cm^3
• 极化性: 45.620857 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: 3.88
• LOG S: -4.45
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4