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

• ChemBase编号: 514377
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC(CC)(C)C)O
• Canonical SMILES: CCC(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)(C)C
• InChI: InChI=1S/C21H34N2O2/c1-6-20(4,5)22-15-21(25)12-7-13-23(19(21)24)14-17-8-10-18(11-9-17)16(2)3/h8-11,16,22,25H,6-7,12-15H2,1-5H3
• InChIKey: IULJUBWXPDMZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-methylbutan-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-{[(2-methylbutan-2-yl)amino]methyl}piperidin-2-one
• 别名: 3-{[(1,1-dimethylpropyl)amino]methyl}-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28445417
• LogD (pH = 7.4): 1.2712852
• Log P: 3.4750884
• 摩尔折射率: 103.0699 cm^3
• 极化性: 40.504017 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7