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

• ChemBase编号: 519739
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CCc2c(F)cccc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CCc1ccccc1F
• InChI: InChI=1S/C22H26F2N2O/c1-25(22(27)13-12-17-7-2-4-10-20(17)23)19-9-6-14-26(16-19)15-18-8-3-5-11-21(18)24/h2-5,7-8,10-11,19H,6,9,12-16H2,1H3
• InChIKey: CPLVXFHYFIZRRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2209663
• LogD (pH = 7.4): 3.8488007
• Log P: 4.190058
• 摩尔折射率: 103.8579 cm^3
• 极化性: 39.648003 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.62
• LOG S: -3.85
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6