1-(1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 843010
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(OCCO)cccc2)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C18H26N2O3/c21-12-13-23-17-5-2-1-4-15(17)14-19-10-7-16(8-11-19)20-9-3-6-18(20)22/h1-2,4-5,16,21H,3,6-14H2
• InChIKey: PYAVKCGJHGWOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-{1-[2-(2-hydroxyethoxy)benzyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8985585
• LogD (pH = 7.4): -0.13696292
• Log P: 0.54757273
• 摩尔折射率: 89.9738 cm^3
• 极化性: 34.997417 Å^3
• 极化表面积: 53.01 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: 0.57
• LOG S: -2.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6