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

• ChemBase编号: 556396
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,27)11-10-17-6-3-8-19(14-17)21(26)24-13-4-7-18(16-24)15-23-12-5-9-20(23)25/h3,6,8,14,18,27H,4-5,7,9-13,15-16H2,1-2H3
• InChIKey: QDOIAFBGFGWYGV-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}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinyl}methyl)-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): 1.9171306
• LogD (pH = 7.4): 1.917131
• Log P: 1.917131
• 摩尔折射率: 107.4955 cm^3
• 极化性: 41.077 Å^3
• 极化表面积: 60.85 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: 0.9
• LOG S: -2.68
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6