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

• ChemBase编号: 495334
• 分子式: C21H35FN4O
• 平均质量: 378.5272032
• 单一同位素质量: 378.27948998
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C(N)(C)C
• Canonical SMILES: CN(CCN(C(=O)C(N)(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H35FN4O/c1-21(2,23)20(27)26(13-12-24(3)4)15-17-8-7-11-25(14-17)16-18-9-5-6-10-19(18)22/h5-6,9-10,17H,7-8,11-16,23H2,1-4H3
• InChIKey: GKVHCQOGUCKXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methylpropanamide
• IUPAC传统名: 2-amino-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methylpropanamide
• 别名: N~1~-[2-(dimethylamino)ethyl]-N~1~-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2-methylalaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.246104
• LogD (pH = 7.4): -1.1939753
• Log P: 1.9092473
• 摩尔折射率: 109.8446 cm^3
• 极化性: 42.656963 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.39
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 8