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

• ChemBase编号: 745578
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCC(CC1)NC)O
• Canonical SMILES: CNC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)19-7-5-18(6-8-19)15-25-12-4-11-22(27,21(25)26)16-24-13-9-20(23-3)10-14-24/h5-8,17,20,23,27H,4,9-16H2,1-3H3
• InChIKey: RUUPSVGNUWHKRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4576752
• LogD (pH = 7.4): -1.4524939
• Log P: 1.7679441
• 摩尔折射率: 110.1914 cm^3
• 极化性: 43.140182 Å^3
• 极化表面积: 55.81 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: 2.5
• LOG S: -4.06
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6