1-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 835689
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26)12-11-16-7-9-17(10-8-16)20(25)22-13-3-5-18(15-22)23-14-4-6-19(23)24/h7-10,18,26H,3-6,11-15H2,1-2H3
• InChIKey: KNAZDJQESLICMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8723762
• LogD (pH = 7.4): 1.8723764
• Log P: 1.8723764
• 摩尔折射率: 102.5555 cm^3
• 极化性: 39.23719 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5