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

• ChemBase编号: 553987
• 分子式: C23H37FN4O2
• 平均质量: 420.5638832
• 单一同位素质量: 420.29005466
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)CCC(=O)N(C)C)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN(C(=O)CCC(=O)N(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H37FN4O2/c1-25(2)14-15-28(23(30)12-11-22(29)26(3)4)17-19-8-7-13-27(16-19)18-20-9-5-6-10-21(20)24/h5-6,9-10,19H,7-8,11-18H2,1-4H3
• InChIKey: TUKWAPKTEUUQGB-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)-N,N-dimethylbutanediamide
• IUPAC传统名: N'-[2-(dimethylamino)ethyl]-N'-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-N,N-dimethylsuccinamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.077874
• LogD (pH = 7.4): -0.5532167
• Log P: 1.2971193
• 摩尔折射率: 119.7866 cm^3
• 极化性: 46.028614 Å^3
• 极化表面积: 47.1 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: 2.74
• LOG S: -0.55
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 9