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

• ChemBase编号: 396488
• 分子式: C21H33FN4O2
• 平均质量: 392.5107232
• 单一同位素质量: 392.25875454
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)CNC(=O)C)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN(C(=O)CNC(=O)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H33FN4O2/c1-17(27)23-13-21(28)26(12-11-24(2)3)15-18-7-6-10-25(14-18)16-19-8-4-5-9-20(19)22/h4-5,8-9,18H,6-7,10-16H2,1-3H3,(H,23,27)
• InChIKey: IWPLDTNKYLKQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N~2~-acetyl-N~1~-[2-(dimethylamino)ethyl]-N~1~-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.258814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6484027
• LogD (pH = 7.4): -1.123742
• Log P: 0.72656375
• 摩尔折射率: 110.0812 cm^3
• 极化性: 42.35127 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.16
• LOG S: -0.47
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8