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

• ChemBase编号: 328876
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C20H29N3O5/c1-27-17-5-3-4-14(19(17)28-2)13-23-11-8-21-20(26)16(23)12-18(25)22-9-6-15(24)7-10-22/h3-5,15-16,24H,6-13H2,1-2H3,(H,21,26)
• InChIKey: SKTHPWNCWOIFDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905306
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2232993
• LogD (pH = 7.4): -0.80128556
• Log P: -0.79208666
• 摩尔折射率: 104.2308 cm^3
• 极化性: 40.6116 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