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

• ChemBase编号: 607713
• 分子式: C23H38FN3O
• 平均质量: 391.5657232
• 单一同位素质量: 391.29989107
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)CC(C)(C)C
• Canonical SMILES: CN(CCN(C(=O)CC(C)(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H38FN3O/c1-23(2,3)15-22(28)27(14-13-25(4)5)17-19-9-8-12-26(16-19)18-20-10-6-7-11-21(20)24/h6-7,10-11,19H,8-9,12-18H2,1-5H3
• InChIKey: KUZUAVOJCXZLCG-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)-3,3-dimethylbutanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3,3-dimethylbutanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3,3-dimethylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8109757
• LogD (pH = 7.4): 1.7136818
• Log P: 3.5640178
• 摩尔折射率: 115.5293 cm^3
• 极化性: 44.815132 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8