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

• ChemBase编号: 791121
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC1)C1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26)11-8-16-5-3-6-17(15-16)20(25)22-13-9-18(10-14-22)23-12-4-7-19(23)24/h3,5-6,15,18,26H,4,7-14H2,1-2H3
• InChIKey: VPGHLDLSNJPREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-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): 1.4149731
• LogD (pH = 7.4): 1.4149735
• Log P: 1.4149735
• 摩尔折射率: 102.7763 cm^3
• 极化性: 39.237236 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: 0.67
• LOG S: -2.39
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5