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

• ChemBase编号: 517095
• 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(OC)cccc2)CCC1)CCN(C)C)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)Cc1cccc(c1)F)CCN(C)C
• InChI: InChI=1S/C26H36FN3O2/c1-28(2)14-15-30(26(31)17-21-8-6-11-24(27)16-21)19-22-9-7-13-29(18-22)20-23-10-4-5-12-25(23)32-3/h4-6,8,10-12,16,22H,7,9,13-15,17-20H2,1-3H3
• InChIKey: HDBPSSGTSUGVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1621008
• LogD (pH = 7.4): 1.354943
• Log P: 3.5085156
• 摩尔折射率: 128.4628 cm^3
• 极化性: 49.558136 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: 4.96
• LOG S: -2.55
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8