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

• ChemBase编号: 740369
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: N1(C(=O)CCC1)CCN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CCN1CCCC1=O)CC1CC1
• InChI: InChI=1S/C16H28N2O2/c19-13-16(11-14-4-5-14)6-2-7-17(12-16)9-10-18-8-1-3-15(18)20/h14,19H,1-13H2
• InChIKey: LNFODXMPNPZJEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2848897
• LogD (pH = 7.4): -0.5596835
• Log P: 0.68771046
• 摩尔折射率: 79.9085 cm^3
• 极化性: 31.367065 Å^3
• 极化表面积: 43.78 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: 1.24
• LOG S: -2.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6