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

• ChemBase编号: 380527
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N1CCC(CC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C21H31N3O4/c1-15-7-10-23(11-8-15)19(25)13-17-21(26)22-9-12-24(17)14-16-5-4-6-18(27-2)20(16)28-3/h4-6,15,17H,7-14H2,1-3H3,(H,22,26)
• InChIKey: SPLQBQPJILBANU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.054285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5960266
• LogD (pH = 7.4): 1.0180407
• Log P: 1.027239
• 摩尔折射率: 107.1971 cm^3
• 极化性: 41.802273 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -0.77
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4