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

• ChemBase编号: 383734
• 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)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C26H36FN3O2/c1-28(2)15-16-30(26(31)17-21-10-12-24(32-3)13-11-21)19-22-7-6-14-29(18-22)20-23-8-4-5-9-25(23)27/h4-5,8-13,22H,6-7,14-20H2,1-3H3
• InChIKey: DXWHLTFYBKVFRW-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)-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8664716
• LogD (pH = 7.4): 1.6581867
• Log P: 3.5085156
• 摩尔折射率: 128.4628 cm^3
• 极化性: 49.557755 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.23
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8