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

• ChemBase编号: 422053
• 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)(CN1CCC(CC1)(CO)C)O
• Canonical SMILES: OCC1(C)CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)20-7-5-19(6-8-20)15-25-12-4-9-23(28,21(25)27)16-24-13-10-22(3,17-26)11-14-24/h5-8,18,26,28H,4,9-17H2,1-3H3
• InChIKey: QXGIZIAJJKZPNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91568696
• LogD (pH = 7.4): 0.45245838
• Log P: 2.4383154
• 摩尔折射率: 112.9754 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.62
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6