4-[(3-methoxyphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 836737
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H28N4O3/c1-21-8-10-22(11-9-21)18(24)13-17-19(25)20-6-7-23(17)14-15-4-3-5-16(12-15)26-2/h3-5,12,17H,6-11,13-14H2,1-2H3,(H,20,25)
• InChIKey: WYBRGIRQVVHGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(3-methoxybenzyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.166948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4233382
• LogD (pH = 7.4): -0.29298532
• Log P: -0.105355434
• 摩尔折射率: 100.0934 cm^3
• 极化性: 38.96155 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: 1.73
• LOG S: 0.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4