1-{2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 654706
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCCC1=O)CCc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c23-16-20(11-9-17-6-2-1-3-7-17)10-5-13-22(15-20)19(25)14-21-12-4-8-18(21)24/h1-3,6-7,23H,4-5,8-16H2
• InChIKey: CSZBQUDWBWBHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.069883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0979695
• LogD (pH = 7.4): 1.0979695
• Log P: 1.0979695
• 摩尔折射率: 96.9382 cm^3
• 极化性: 37.61612 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6