3-hydroxy-3-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 576305
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCC(CC1)CCO)O
• Canonical SMILES: OCCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)21-6-4-20(5-7-21)16-25-12-3-11-23(28,22(25)27)17-24-13-8-19(9-14-24)10-15-26/h4-7,18-19,26,28H,3,8-17H2,1-2H3
• InChIKey: DOUOGBSSUAVJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94843787
• LogD (pH = 7.4): 0.36515564
• Log P: 2.4269295
• 摩尔折射率: 113.2553 cm^3
• 极化性: 44.06921 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.32
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7