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

• ChemBase编号: 474096
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCC(CC1)OC)O
• Canonical SMILES: COC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)19-7-5-18(6-8-19)15-24-12-4-11-22(26,21(24)25)16-23-13-9-20(27-3)10-14-23/h5-8,17,20,26H,4,9-16H2,1-3H3
• InChIKey: TXEDTWSGLZSADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-[(4-methoxypiperidin-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-methoxypiperidin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-[(4-methoxy-1-piperidinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.44636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0752125
• LogD (pH = 7.4): 0.36655992
• Log P: 2.2428403
• 摩尔折射率: 108.5105 cm^3
• 极化性: 42.30001 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.51
• LOG S: -3.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4