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

• ChemBase编号: 403950
• 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)COC)O
• Canonical SMILES: COCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)21-7-5-19(6-8-21)15-25-12-4-11-23(27,22(25)26)17-24-13-9-20(10-14-24)16-28-3/h5-8,18,20,27H,4,9-17H2,1-3H3
• InChIKey: JARFSEBWSDNZTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66314566
• LogD (pH = 7.4): 0.6740618
• Log P: 2.7034411
• 摩尔折射率: 113.3285 cm^3
• 极化性: 44.14219 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.12
• LOG S: -4.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7