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

• ChemBase编号: 484595
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCCC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1
• InChI: InChI=1S/C22H34N4O4/c1-29-19-8-6-7-17(21(19)30-2)16-26-14-10-24-22(28)18(26)15-20(27)23-9-13-25-11-4-3-5-12-25/h6-8,18H,3-5,9-16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: HAVRQYFOZOWXGB-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-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.89424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.701474
• LogD (pH = 7.4): -0.5355001
• Log P: 0.5351883
• 摩尔折射率: 115.7709 cm^3
• 极化性: 45.16893 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: 2.37
• LOG S: 0.06
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7