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

• ChemBase编号: 510952
• 分子式: C24H39FN4O
• 平均质量: 418.5910632
• 单一同位素质量: 418.31079011
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)CN1CCCCC1
• Canonical SMILES: CN(CCN(C(=O)CN1CCCCC1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H39FN4O/c1-26(2)15-16-29(24(30)20-27-12-6-3-7-13-27)18-21-9-8-14-28(17-21)19-22-10-4-5-11-23(22)25/h4-5,10-11,21H,3,6-9,12-20H2,1-2H3
• InChIKey: SZJQMWLWHKNGBO-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-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.0154905
• LogD (pH = 7.4): 0.22390641
• Log P: 2.5737116
• 摩尔折射率: 122.8487 cm^3
• 极化性: 47.453907 Å^3
• 极化表面积: 30.03 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: 4.46
• LOG S: -0.5
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8