5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 337628
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCCC1c1cccnc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H31N3O2/c32-26-13-15-28(30-26,19-22-9-5-8-21-7-1-2-11-24(21)22)16-14-27(33)31-18-4-3-12-25(31)23-10-6-17-29-20-23/h1-2,5-11,17,20,25H,3-4,12-16,18-19H2,(H,30,32)
• InChIKey: IOLNHGJUTJMMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(1-naphthylmethyl)-5-{3-oxo-3-[2-(3-pyridinyl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.3170805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3989406
• LogD (pH = 7.4): 3.4665852
• Log P: 3.467538
• 摩尔折射率: 129.058 cm^3
• 极化性: 51.45301 Å^3
• 极化表面积: 62.3 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: 3.08
• LOG S: -4.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6