3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 363011
• 分子式: C22H32N4O5
• 平均质量: 432.51328
• 单一同位素质量: 432.23727014
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C22H32N4O5/c1-16(27)24-8-4-9-25(12-11-24)21(28)14-18-22(29)23-7-10-26(18)15-17-5-6-19(30-2)20(13-17)31-3/h5-6,13,18H,4,7-12,14-15H2,1-3H3,(H,23,29)
• InChIKey: IGMZFXDYXJGROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4945518
• LogD (pH = 7.4): -0.9885773
• Log P: -0.9761726
• 摩尔折射率: 115.6932 cm^3
• 极化性: 44.88816 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: 0.27
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4