4-fluoro-N-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 326653
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24F2N2O2/c1-27-19-9-6-17(20(23)11-19)14-25-10-2-3-15(13-25)12-24-21(26)16-4-7-18(22)8-5-16/h4-9,11,15H,2-3,10,12-14H2,1H3,(H,24,26)
• InChIKey: ZOSGXAWHOJHDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-{[1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.238837
• LogD (pH = 7.4): 2.9466848
• Log P: 3.4287314
• 摩尔折射率: 101.712 cm^3
• 极化性: 38.2973 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5