2-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl](methyl)amino}-N-methylacetamide

• ChemBase编号: 336278
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)17-8-6-16(7-9-17)12-23-11-5-10-20(26,19(23)25)14-22(4)13-18(24)21-3/h6-9,15,26H,5,10-14H2,1-4H3,(H,21,24)
• InChIKey: NRCWZHHMDBFUBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7302073
• LogD (pH = 7.4): 0.8692307
• Log P: 1.176371
• 摩尔折射率: 102.8385 cm^3
• 极化性: 39.86434 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.07
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7