N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methoxy-4-methylbenzamide

• ChemBase编号: 699010
• 分子式: C26H36FN3O2
• 平均质量: 441.5813432
• 单一同位素质量: 441.27915563
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)C(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C26H36FN3O2/c1-20-11-12-22(16-25(20)32-4)26(31)30(15-14-28(2)3)18-21-8-7-13-29(17-21)19-23-9-5-6-10-24(23)27/h5-6,9-12,16,21H,7-8,13-15,17-19H2,1-4H3
• InChIKey: FMYZLZGLBFNFBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3187798
• LogD (pH = 7.4): 2.2047534
• Log P: 4.0417714
• 摩尔折射率: 129.4526 cm^3
• 极化性: 49.26453 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7