1-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 833448
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)CCC1)CCN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCN1CCCC1=O
• InChI: InChI=1S/C15H28N2O3/c1-20-11-6-15(13-18)5-3-7-16(12-15)9-10-17-8-2-4-14(17)19/h18H,2-13H2,1H3
• InChIKey: WDILKEGVAGJQCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1740184
• LogD (pH = 7.4): -1.4101171
• Log P: -0.3737035
• 摩尔折射率: 79.241 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.46
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7