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

• ChemBase编号: 554678
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C18H26N2O/c1-2-15-6-3-4-7-16(15)14-19-12-9-17(10-13-19)20-11-5-8-18(20)21/h3-4,6-7,17H,2,5,8-14H2,1H3
• InChIKey: JRQZJHTUSKHMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7524003
• LogD (pH = 7.4): 0.9123348
• Log P: 2.353336
• 摩尔折射率: 86.8605 cm^3
• 极化性: 33.637028 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4