1-(3-methoxy-2-methylbenzoyl)-2-(4-methylpiperazine-1-carbonyl)piperazine

• ChemBase编号: 817134
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)C(C(=O)N2CCN(CC2)C)CNCC1
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCNCC1C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H28N4O3/c1-14-15(5-4-6-17(14)26-3)18(24)23-8-7-20-13-16(23)19(25)22-11-9-21(2)10-12-22/h4-6,16,20H,7-13H2,1-3H3
• InChIKey: BHTDVUYWLQFOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-2-methylbenzoyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• IUPAC传统名: 1-(3-methoxy-2-methylbenzoyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• 别名: 1-(3-methoxy-2-methylbenzoyl)-2-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.815228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7137265
• LogD (pH = 7.4): -0.01629865
• Log P: 0.2685287
• 摩尔折射率: 100.6852 cm^3
• 极化性: 38.675358 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3