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

• ChemBase编号: 836951
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC(COC)(C)C)O
• Canonical SMILES: COCC(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-16(2)18-9-7-17(8-10-18)13-23-12-6-11-21(25,19(23)24)14-22-20(3,4)15-26-5/h7-10,16,22,25H,6,11-15H2,1-5H3
• InChIKey: RNADKYIAOLBNMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4522501
• LogD (pH = 7.4): 1.0702685
• Log P: 2.5487826
• 摩尔折射率: 104.8408 cm^3
• 极化性: 41.18729 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8