4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 577513
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-15-16(2)19(27-3)8-7-17(15)14-24-12-9-22-21(26)18(24)13-20(25)23-10-5-4-6-11-23/h7-8,18H,4-6,9-14H2,1-3H3,(H,22,26)
• InChIKey: RPFIPCJRHBUZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(4-methoxy-2,3-dimethylbenzyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.162409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8426039
• LogD (pH = 7.4): 1.8678226
• Log P: 1.9247339
• 摩尔折射率: 106.2677 cm^3
• 极化性: 40.960037 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -1.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4