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

• ChemBase编号: 549543
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCCN1CCCCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(CCCN1CCCCC1)C
• InChI: InChI=1S/C24H38N4O4/c1-26(12-8-15-27-13-5-4-6-14-27)22(29)17-20-24(30)25-11-16-28(20)18-19-9-7-10-21(31-2)23(19)32-3/h7,9-10,20H,4-6,8,11-18H2,1-3H3,(H,25,30)
• InChIKey: HORUVTMUKDYTNB-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-methyl-N-[3-(piperidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(piperidin-1-yl)propyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[3-(1-piperidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.905841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9212282
• LogD (pH = 7.4): -0.9760949
• Log P: 0.8188241
• 摩尔折射率: 125.533 cm^3
• 极化性: 48.846306 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -0.63
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8