2-(2,5-dimethoxyphenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide

• ChemBase编号: 719396
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C)OC
• InChI: InChI=1S/C23H29FN2O3/c1-25(23(27)14-18-13-20(28-2)10-11-22(18)29-3)19-8-6-12-26(16-19)15-17-7-4-5-9-21(17)24/h4-5,7,9-11,13,19H,6,8,12,14-16H2,1-3H3
• InChIKey: CZSQNHYIMKRZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3367039
• LogD (pH = 7.4): 2.9564729
• Log P: 3.2874453
• 摩尔折射率: 111.9669 cm^3
• 极化性: 43.186226 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -2.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5