2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-hydroxycyclohexyl)methyl]acetamide

• ChemBase编号: 335873
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H33N3O5/c1-29-17-7-6-16(19(12-17)30-2)14-25-11-10-23-21(27)18(25)13-20(26)24-15-22(28)8-4-3-5-9-22/h6-7,12,18,28H,3-5,8-11,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: NYVPVBPVFINWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-hydroxycyclohexyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-hydroxycyclohexyl)methyl]acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-hydroxycyclohexyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.708744
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.29315624
• LogD (pH = 7.4): 0.6907334
• Log P: 0.69911486
• 摩尔折射率: 112.8059 cm^3
• 极化性: 44.279503 Å^3
• 极化表面积: 100.13 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: 3
• Log P: 2.6
• LOG S: -1.17
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6