methyl 1-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate

• ChemBase编号: 693766
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C21H29N3O5/c1-28-18-6-4-3-5-16(18)14-24-12-9-22-20(26)17(24)13-19(25)23-10-7-15(8-11-23)21(27)29-2/h3-6,15,17H,7-14H2,1-2H3,(H,22,26)
• InChIKey: MRBSRLWIVDAZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• 别名: methyl 1-{[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.917601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37770522
• LogD (pH = 7.4): 0.24826168
• Log P: 0.26652968
• 摩尔折射率: 107.1943 cm^3
• 极化性: 41.91807 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.16
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5