1-[2-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]-5-phenylpentan-1-one

• ChemBase编号: 540787
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C1(N(C(=O)CCCCc2ccccc2)CCNC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNCCN1C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-23-13-15-24(16-14-23)21(27)19-17-22-11-12-25(19)20(26)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,19,22H,5-6,9-17H2,1H3
• InChIKey: RTGIUNLDNSEFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[2-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]-5-phenylpentan-1-one
• 别名: 2-[(4-methyl-1-piperazinyl)carbonyl]-1-(5-phenylpentanoyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.827522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7565699
• LogD (pH = 7.4): 0.94150054
• Log P: 1.22665
• 摩尔折射率: 107.0352 cm^3
• 极化性: 41.887974 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: 1.92
• LOG S: -3.56
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6