4-[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 836601
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(C(=O)N2CCC(Cc3ccccc3)(CC2)CO)CN(C(=O)C1)CC(C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1CC(=O)N(C1)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-17(2)14-24-15-19(12-20(24)26)21(27)23-10-8-22(16-25,9-11-23)13-18-6-4-3-5-7-18/h3-7,17,19,25H,8-16H2,1-2H3
• InChIKey: PZGCOTYXMSBMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-{[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]carbonyl}-1-isobutylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6424649
• LogD (pH = 7.4): 1.6424652
• Log P: 1.6424652
• 摩尔折射率: 106.2367 cm^3
• 极化性: 41.295776 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: 2.33
• LOG S: -3.91
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6