N-[2-(1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 484265
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)c2ccc(CN3CCN(CC3)C)cc2)C(CCNC(=O)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)N1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C22H34N4O2/c1-18(27)23-11-10-21-5-3-4-12-26(21)22(28)20-8-6-19(7-9-20)17-25-15-13-24(2)14-16-25/h6-9,21H,3-5,10-17H2,1-2H3,(H,23,27)
• InChIKey: BMNNBAXMSHUVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{4-[(4-methyl-1-piperazinyl)methyl]benzoyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.667604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6676432
• LogD (pH = 7.4): 0.10458889
• Log P: 1.0517104
• 摩尔折射率: 113.5938 cm^3
• 极化性: 43.58243 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.58
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6