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

• ChemBase编号: 574852
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)C(C)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C24H38N4O4/c1-17(2)27-11-8-18(9-12-27)15-26-22(29)14-20-24(30)25-10-13-28(20)16-19-6-5-7-21(31-3)23(19)32-4/h5-7,17-18,20H,8-16H2,1-4H3,(H,25,30)(H,26,29)
• InChIKey: OYFLCCUYFNBXKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.905343
• LogD (pH = 7.4): -1.3366094
• Log P: 0.9269675
• 摩尔折射率: 125.0463 cm^3
• 极化性: 48.846306 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -0.58
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6