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

• ChemBase编号: 449153
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCC(O)(C)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)CCC(O)(C)C
• InChI: InChI=1S/C22H36N2O3/c1-17(2)19-9-7-18(8-10-19)15-24-13-6-11-22(27,20(24)25)16-23(5)14-12-21(3,4)26/h7-10,17,26-27H,6,11-16H2,1-5H3
• InChIKey: QBXVJHMFZRSDBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9165714
• LogD (pH = 7.4): 0.60598445
• Log P: 2.3486636
• 摩尔折射率: 110.2497 cm^3
• 极化性: 42.956654 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8