2-(benzyloxy)-1-[2-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 786807
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(N(C(=O)COCc2ccccc2)CCNC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNCCN1C(=O)COCc1ccccc1
• InChI: InChI=1S/C19H28N4O3/c1-21-9-11-22(12-10-21)19(25)17-13-20-7-8-23(17)18(24)15-26-14-16-5-3-2-4-6-16/h2-6,17,20H,7-15H2,1H3
• InChIKey: FVMOFIKEPOSVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[2-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[2-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-[(benzyloxy)acetyl]-2-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 17.818277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.374146
• LogD (pH = 7.4): -0.67615426
• Log P: -0.3910443
• 摩尔折射率: 99.5763 cm^3
• 极化性: 38.976574 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5