1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 487470
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)CN2C(=O)CCCC2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)CN1CCCCC1=O
• InChI: InChI=1S/C18H24N2O2/c1-14-7-2-3-8-15(14)16-9-6-12-20(16)18(22)13-19-11-5-4-10-17(19)21/h2-3,7-8,16H,4-6,9-13H2,1H3
• InChIKey: JHMLJVMDAYLXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 19.39811
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9104873
• LogD (pH = 7.4): 1.9104873
• Log P: 1.9104873
• 摩尔折射率: 86.3208 cm^3
• 极化性: 33.304707 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3