methyl 1-(2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate

• ChemBase编号: 604090
• 分子式: C22H31N3O6
• 平均质量: 433.49804
• 单一同位素质量: 433.22128573
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C22H31N3O6/c1-29-17-10-15(11-18(12-17)30-2)14-25-9-6-23-21(27)19(25)13-20(26)24-7-4-16(5-8-24)22(28)31-3/h10-12,16,19H,4-9,13-14H2,1-3H3,(H,23,27)
• InChIKey: JKEZOOZEQNZYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• 别名: methyl 1-{[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.789445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39830482
• LogD (pH = 7.4): 0.0969021
• Log P: 0.10885842
• 摩尔折射率: 113.6575 cm^3
• 极化性: 44.458447 Å^3
• 极化表面积: 97.41 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: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.09
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5