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

• ChemBase编号: 521943
• 分子式: C20H32FN3O2
• 平均质量: 365.4853832
• 单一同位素质量: 365.2478555
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)COC)CCN(C)C)CCC1
• Canonical SMILES: COCC(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C20H32FN3O2/c1-22(2)11-12-24(20(25)16-26-3)14-17-7-6-10-23(13-17)15-18-8-4-5-9-19(18)21/h4-5,8-9,17H,6-7,10-16H2,1-3H3
• InChIKey: AEVBYHATIVZEIW-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-methoxyacetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methoxyacetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 19.822256
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.717221
• LogD (pH = 7.4): -0.19255526
• Log P: 1.6577255
• 摩尔折射率: 103.7311 cm^3
• 极化性: 39.985977 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: 2.77
• LOG S: 0.06
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7