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

• ChemBase编号: 657960
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CN[C@@H]1CC[C@H](CC1)O)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H34N2O3/c1-16(2)18-6-4-17(5-7-18)14-24-13-3-12-22(27,21(24)26)15-23-19-8-10-20(25)11-9-19/h4-7,16,19-20,23,25,27H,3,8-15H2,1-2H3/t19-,20-,22?
• InChIKey: WDXNOJFQONEAKT-JQLAIFRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455689
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8441957
• LogD (pH = 7.4): 0.33321697
• Log P: 2.3111584
• 摩尔折射率: 107.424 cm^3
• 极化性: 42.227184 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.97
• LOG S: -3.61
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6