4-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 689197
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C20H29N3O5/c1-27-17-4-3-14(11-18(17)28-2)13-23-10-7-21-20(26)16(23)12-19(25)22-8-5-15(24)6-9-22/h3-4,11,15-16,24H,5-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: TZNYVTKQPDRZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(3,4-dimethoxybenzyl)-3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.788459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3104658
• LogD (pH = 7.4): -0.8044909
• Log P: -0.79208666
• 摩尔折射率: 104.2308 cm^3
• 极化性: 40.611366 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.46
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6