3-fluoro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methoxy-N-methylbenzamide

• ChemBase编号: 448567
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: COc1c(F)cccc1C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H24F2N2O2/c1-24(21(26)17-9-5-11-19(23)20(17)27-2)16-8-6-12-25(14-16)13-15-7-3-4-10-18(15)22/h3-5,7,9-11,16H,6,8,12-14H2,1-2H3
• InChIKey: ZEXLRJHFAPBDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8911203
• LogD (pH = 7.4): 3.3893182
• Log P: 3.6076531
• 摩尔折射率: 101.6687 cm^3
• 极化性: 38.30062 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5