3-[(3,3-diethylpyrrolidin-1-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 704893
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC(CC1)(CC)CC)O
• Canonical SMILES: CCC1(CC)CCN(C1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-3-21(4-2)13-16-23(17-21)18-22(26)12-8-14-24(20(22)25)15-11-19-9-6-5-7-10-19/h5-7,9-10,26H,3-4,8,11-18H2,1-2H3
• InChIKey: LVYKKTQCVLWEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.474468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1036213
• LogD (pH = 7.4): 0.74059427
• Log P: 3.3632147
• 摩尔折射率: 106.2119 cm^3
• 极化性: 41.697254 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7