5-[(4-methoxynaphthalen-1-yl)methyl]-5-[3-oxo-3-(3-phenylpiperidin-1-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 674759
• 分子式: C30H34N2O3
• 平均质量: 470.60256
• 单一同位素质量: 470.25694296
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)CC(c2ccccc2)CCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N2CCCC(C2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C30H34N2O3/c1-35-27-14-13-23(25-11-5-6-12-26(25)27)20-30(17-15-28(33)31-30)18-16-29(34)32-19-7-10-24(21-32)22-8-3-2-4-9-22/h2-6,8-9,11-14,24H,7,10,15-21H2,1H3,(H,31,33)
• InChIKey: ZEYLOROHQAVYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methoxynaphthalen-1-yl)methyl]-5-[3-oxo-3-(3-phenylpiperidin-1-yl)propyl]pyrrolidin-2-one
• IUPAC传统名: 5-[(4-methoxynaphthalen-1-yl)methyl]-5-[3-oxo-3-(3-phenylpiperidin-1-yl)propyl]pyrrolidin-2-one
• 别名: 5-[(4-methoxy-1-naphthyl)methyl]-5-[3-oxo-3-(3-phenyl-1-piperidinyl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.386373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2420754
• LogD (pH = 7.4): 4.242076
• Log P: 4.242076
• 摩尔折射率: 137.9619 cm^3
• 极化性: 54.875935 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6