5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one

• ChemBase编号: 843044
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1CN(C(=O)CC1)C)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCC(=O)N(C1)C
• InChI: InChI=1S/C19H27N3O3/c1-3-25-17-7-5-4-6-16(17)21-10-12-22(13-11-21)19(24)15-8-9-18(23)20(2)14-15/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: ORLLKCFGHCPHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
• IUPAC传统名: 5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
• 别名: 5-{[4-(2-ethoxyphenyl)piperazin-1-yl]carbonyl}-1-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0448536
• LogD (pH = 7.4): 1.0450706
• Log P: 1.0450734
• 摩尔折射率: 97.2175 cm^3
• 极化性: 37.05662 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.65
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4