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

• ChemBase编号: 504258
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)20-7-5-19(6-8-20)15-24-12-4-11-22(26,21(24)25)16-23-13-9-18(3)10-14-23/h5-8,17-18,26H,4,9-16H2,1-3H3
• InChIKey: QJHDUUCWWDRYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-[(4-methylpiperidin-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-methylpiperidin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.009795729
• LogD (pH = 7.4): 1.2113135
• Log P: 3.4190395
• 摩尔折射率: 106.7256 cm^3
• 极化性: 41.61494 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.36
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5