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

• ChemBase编号: 393888
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(C1CCOCC1)C)O
• Canonical SMILES: CN(C1CCOCC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)19-7-5-18(6-8-19)15-24-12-4-11-22(26,21(24)25)16-23(3)20-9-13-27-14-10-20/h5-8,17,20,26H,4,9-16H2,1-3H3
• InChIKey: SHLOFDFHYQUPEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1823108
• LogD (pH = 7.4): -0.049860995
• Log P: 2.2428403
• 摩尔折射率: 108.5105 cm^3
• 极化性: 42.30001 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5