1-{2-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrrolidin-2-one

• ChemBase编号: 374744
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(CC(=O)N2CCC(CC2)COc2ccc(cc2)OC)C(=O)CCC1C
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)C(=O)CN1C(C)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-15-3-8-19(23)22(15)13-20(24)21-11-9-16(10-12-21)14-26-18-6-4-17(25-2)5-7-18/h4-7,15-16H,3,8-14H2,1-2H3
• InChIKey: QRKRXYMLHWFMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrrolidin-2-one
• IUPAC传统名: 1-{2-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrrolidin-2-one
• 别名: 1-(2-{4-[(4-methoxyphenoxy)methyl]piperidin-1-yl}-2-oxoethyl)-5-methylpyrrolidin-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.77
• 极化表面积: 59.08 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.467833
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1341753
• LogD (pH = 7.4): 1.1341753
• Log P: 1.1341753
• 摩尔折射率: 98.539 cm^3
• 极化性: 38.437984 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6