5-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-phenylpiperidin-2-one

• ChemBase编号: 412902
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCC(CN1CCCN1CCCC1=O)(C)c1ccccc1
• InChI: InChI=1S/C19H26N2O2/c1-19(16-7-3-2-4-8-16)11-10-18(23)21(15-19)14-6-13-20-12-5-9-17(20)22/h2-4,7-8H,5-6,9-15H2,1H3
• InChIKey: OOYRFFNQVWCIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4979144
• LogD (pH = 7.4): 1.4979147
• Log P: 1.4979147
• 摩尔折射率: 90.7713 cm^3
• 极化性: 35.22498 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5