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

• ChemBase编号: 435879
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCC(CC1)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C20H29N3O3/c1-15-7-10-22(11-8-15)19(24)13-17-20(25)21-9-12-23(17)14-16-5-3-4-6-18(16)26-2/h3-6,15,17H,7-14H2,1-2H3,(H,21,25)
• InChIKey: BAJLLTCGAQMNGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.206376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54067576
• LogD (pH = 7.4): 1.1666445
• Log P: 1.1849102
• 摩尔折射率: 100.7339 cm^3
• 极化性: 39.27249 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: 2.6
• LOG S: -1.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4