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

• ChemBase编号: 552691
• 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(c3cc(F)ccc3)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H30FN3O/c1-27-13-10-23(11-14-27)28-12-4-9-22(17-28)26-24(29)20-7-2-5-18(15-20)19-6-3-8-21(25)16-19/h2-3,5-8,15-16,22-23H,4,9-14,17H2,1H3,(H,26,29)
• InChIKey: NIJIZIPWFDVJMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3699363
• LogD (pH = 7.4): 1.2951471
• Log P: 3.3485045
• 摩尔折射率: 116.0671 cm^3
• 极化性: 45.62336 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