3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 472308
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H31N3O2/c1-17(2)20-10-8-19(9-11-20)15-26-13-5-12-23(28,22(26)27)16-24-14-21-7-4-6-18(3)25-21/h4,6-11,17,24,28H,5,12-16H2,1-3H3
• InChIKey: HABSFCCDTNTONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55752295
• LogD (pH = 7.4): 2.2145188
• Log P: 2.618249
• 摩尔折射率: 111.2653 cm^3
• 极化性: 43.592876 Å^3
• 极化表面积: 65.46 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: 2.64
• LOG S: -2.94
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7