N-[4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 701106
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(C2CCN(Cc3ccc(NC(=O)C)cc3)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C21H34N4O/c1-17(25-14-12-23(3)13-15-25)20-8-10-24(11-9-20)16-19-4-6-21(7-5-19)22-18(2)26/h4-7,17,20H,8-16H2,1-3H3,(H,22,26)
• InChIKey: RZAPPBCLEKDDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.395802
• LogD (pH = 7.4): -1.4589927
• Log P: 1.9034544
• 摩尔折射率: 110.2017 cm^3
• 极化性: 42.284863 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5