1-[1-(4-methylphenyl)cyclopropanecarbonyl]-2-(4-methylpiperazine-1-carbonyl)piperazine

• ChemBase编号: 510749
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(C(=O)N2C(C(=O)N3CCN(CC3)C)CNCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNCCN1C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H30N4O2/c1-16-3-5-17(6-4-16)21(7-8-21)20(27)25-10-9-22-15-18(25)19(26)24-13-11-23(2)12-14-24/h3-6,18,22H,7-15H2,1-2H3
• InChIKey: VBRWXYNAZUUPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methylphenyl)cyclopropanecarbonyl]-2-(4-methylpiperazine-1-carbonyl)piperazine
• IUPAC传统名: 1-[1-(4-methylphenyl)cyclopropanecarbonyl]-2-(4-methylpiperazine-1-carbonyl)piperazine
• 别名: 1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-2-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 17.826372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9415356
• LogD (pH = 7.4): 0.75650537
• Log P: 1.04164
• 摩尔折射率: 105.5467 cm^3
• 极化性: 41.15545 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.05
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3