1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-5-methylpyrrolidin-2-one

• ChemBase编号: 452851
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(CC(=O)N2CCC(CC2)(c2ccccc2)OC)C(=O)CCC1C
• Canonical SMILES: COC1(CCN(CC1)C(=O)CN1C(C)CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-15-8-9-17(22)21(15)14-18(23)20-12-10-19(24-2,11-13-20)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
• InChIKey: MDBKKYQYRDIMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-5-methylpyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-5-methylpyrrolidin-2-one
• 别名: 1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-5-methylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.46572
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7884625
• LogD (pH = 7.4): 0.7884625
• Log P: 0.7884625
• 摩尔折射率: 92.2513 cm^3
• 极化性: 35.91873 Å^3
• 极化表面积: 49.85 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: 1.74
• LOG S: -3.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4