4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 600301
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)N2CCC(CC2)(c2ccccc2)O)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCC(CC1)(O)c1ccccc1)C
• InChI: InChI=1S/C20H28N2O3/c1-15(2)13-22-14-16(12-18(22)23)19(24)21-10-8-20(25,9-11-21)17-6-4-3-5-7-17/h3-7,15-16,25H,8-14H2,1-2H3
• InChIKey: ZZJPSLYDSYTEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]-1-isobutylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.997465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8737325
• LogD (pH = 7.4): 0.87373275
• Log P: 0.87373286
• 摩尔折射率: 96.8268 cm^3
• 极化性: 37.68626 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4