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

• ChemBase编号: 458797
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CC1(CO)CCC1)C)O
• Canonical SMILES: OCC1(CCC1)CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)20-8-6-19(7-9-20)14-25-13-5-12-23(28,21(25)27)16-24(3)15-22(17-26)10-4-11-22/h6-9,18,26,28H,4-5,10-17H2,1-3H3
• InChIKey: ZFTXUZBUFZVHNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.444622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6687912
• LogD (pH = 7.4): 0.8436763
• Log P: 2.60403
• 摩尔折射率: 112.7508 cm^3
• 极化性: 44.06921 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.08
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8