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

• ChemBase编号: 736923
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCC(CC1)(O)CO)O
• Canonical SMILES: OCC1(O)CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H34N2O4/c1-17(2)19-6-4-18(5-7-19)14-24-11-3-8-22(28,20(24)26)15-23-12-9-21(27,16-25)10-13-23/h4-7,17,25,27-28H,3,8-16H2,1-2H3
• InChIKey: LYMVGAAESDZOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.42422
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2056315
• LogD (pH = 7.4): -0.5062874
• Log P: 0.8333805
• 摩尔折射率: 109.9412 cm^3
• 极化性: 42.852184 Å^3
• 极化表面积: 84.24 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: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -3.08
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6