3-hydroxy-3-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 488520
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCC(C(O)(C)C)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)C(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H34N2O3/c1-21(2,26)19-10-14-23(15-11-19)17-22(27)12-6-13-24(20(22)25)16-9-18-7-4-3-5-8-18/h3-5,7-8,19,26-27H,6,9-17H2,1-2H3
• InChIKey: QNJTYBIHJAWOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[4-(1-hydroxy-1-methylethyl)piperidin-1-yl]methyl}-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.446755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5172752
• LogD (pH = 7.4): -0.07611626
• Log P: 1.8011184
• 摩尔折射率: 108.1985 cm^3
• 极化性: 42.30846 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: 2.33
• LOG S: -3.92
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6