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

• ChemBase编号: 558064
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15-12-16(6-7-18(15)26-2)14-23-11-8-21-20(25)17(23)13-19(24)22-9-4-3-5-10-22/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: RLYUPDZDLYCVRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.098453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5525025
• LogD (pH = 7.4): 1.3784804
• Log P: 1.4113125
• 摩尔折射率: 101.2265 cm^3
• 极化性: 39.196754 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: 2.58
• LOG S: -1.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4