5-{3-[2-(methoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 413314
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H32N2O3/c1-30-18-21-10-4-5-16-27(21)24(29)13-15-25(14-12-23(28)26-25)17-20-9-6-8-19-7-2-3-11-22(19)20/h2-3,6-9,11,21H,4-5,10,12-18H2,1H3,(H,26,28)
• InChIKey: QLHDMCHZAMLVPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.576763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9137614
• LogD (pH = 7.4): 2.913762
• Log P: 2.913762
• 摩尔折射率: 117.6458 cm^3
• 极化性: 47.115032 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: 3.37
• LOG S: -3.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6