3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 446490
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C23H34N4O4/c1-30-20-6-5-18(13-21(20)31-2)16-27-8-7-24-23(29)19(27)14-22(28)26-11-9-25(10-12-26)15-17-3-4-17/h5-6,13,17,19H,3-4,7-12,14-16H2,1-2H3,(H,24,29)
• InChIKey: FOYHRKVBBOIETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(cyclopropylmethyl)-1-piperazinyl]-2-oxoethyl}-4-(3,4-dimethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.826259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2494233
• LogD (pH = 7.4): -0.019607019
• Log P: 0.5175506
• 摩尔折射率: 118.4986 cm^3
• 极化性: 46.28354 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -0.05
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6