3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 515734
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C23H34N4O4/c1-30-19-11-18(12-20(13-19)31-2)16-27-6-5-24-23(29)21(27)14-22(28)26-9-7-25(8-10-26)15-17-3-4-17/h11-13,17,21H,3-10,14-16H2,1-2H3,(H,24,29)
• InChIKey: KZFPRHNOPVMRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(cyclopropylmethyl)-1-piperazinyl]-2-oxoethyl}-4-(3,5-dimethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.934067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.238207
• LogD (pH = 7.4): -0.019157834
• Log P: 0.5175506
• 摩尔折射率: 118.4986 cm^3
• 极化性: 46.28208 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: 2.79
• LOG S: -0.19
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6