4-(4-fluorophenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-oxobutanamide

• ChemBase编号: 387586
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H24F2N2O2/c23-18-9-7-16(8-10-18)21(27)11-12-22(28)25-19-5-3-13-26(15-19)14-17-4-1-2-6-20(17)24/h1-2,4,6-10,19H,3,5,11-15H2,(H,25,28)
• InChIKey: FHRDCJDJNBKGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-oxobutanamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-(4-fluorophenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.196873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.15823
• LogD (pH = 7.4): 3.2060554
• Log P: 3.2665756
• 摩尔折射率: 104.3487 cm^3
• 极化性: 39.726818 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7