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

• ChemBase编号: 473701
• 分子式: C23H35FN4O2
• 平均质量: 418.5480032
• 单一同位素质量: 418.2744046
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CN1CCCC1=O)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H35FN4O2/c1-25(2)13-14-28(23(30)18-27-12-6-10-22(27)29)16-19-7-5-11-26(15-19)17-20-8-3-4-9-21(20)24/h3-4,8-9,19H,5-7,10-18H2,1-2H3
• InChIKey: NEBKPZKXAJCDBP-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-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.463272
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.197724
• LogD (pH = 7.4): -0.67306197
• Log P: 1.1772428
• 摩尔折射率: 117.8732 cm^3
• 极化性: 45.30427 Å^3
• 极化表面积: 47.1 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: 2.89
• LOG S: 0.1
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 8