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

• ChemBase编号: 523863
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26)11-10-16-6-3-7-17(14-16)20(25)22-12-4-8-18(15-22)23-13-5-9-19(23)24/h3,6-7,14,18,26H,4-5,8-13,15H2,1-2H3
• InChIKey: DEHZLUVJEOWHCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8723761
• LogD (pH = 7.4): 1.8723764
• Log P: 1.8723764
• 摩尔折射率: 102.5555 cm^3
• 极化性: 39.237225 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