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

• ChemBase编号: 649715
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCCC)C)O
• Canonical SMILES: CCCCN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H34N2O2/c1-5-6-13-22(4)16-21(25)12-7-14-23(20(21)24)15-18-8-10-19(11-9-18)17(2)3/h8-11,17,25H,5-7,12-16H2,1-4H3
• InChIKey: CQWKWDBVDFANST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4514265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21149829
• LogD (pH = 7.4): 1.468044
• Log P: 3.6055532
• 摩尔折射率: 103.9086 cm^3
• 极化性: 40.504017 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8