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

• ChemBase编号: 708647
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-18-9-5-4-8-16(18)15-23-13-10-21-20(25)17(23)14-19(24)22-11-6-3-7-12-22/h4-5,8-9,17H,2-3,6-7,10-15H2,1H3,(H,21,25)
• InChIKey: NZJSZKMAEPIRRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6515149
• LogD (pH = 7.4): 1.2385269
• Log P: 1.2546991
• 摩尔折射率: 100.9339 cm^3
• 极化性: 39.272335 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -0.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4