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

• ChemBase编号: 818834
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H32N2O3/c1-16(2)18-6-4-17(5-7-18)14-23-11-3-10-21(26,20(23)25)15-22-12-8-19(24)9-13-22/h4-7,16,19,24,26H,3,8-15H2,1-2H3
• InChIKey: HCIMIAXTCQSGJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5726262
• LogD (pH = 7.4): 0.045529462
• Log P: 1.5997138
• 摩尔折射率: 103.7593 cm^3
• 极化性: 40.38557 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.82
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4