3-hydroxy-3-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 379945
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(CC1(CO)CCC1)C)O
• Canonical SMILES: OCC1(CCC1)CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H32N2O3/c1-17-6-3-7-18(12-17)13-23-11-5-10-21(26,19(23)25)15-22(2)14-20(16-24)8-4-9-20/h3,6-7,12,24,26H,4-5,8-11,13-16H2,1-2H3
• InChIKey: POSOJYXKKOLCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-{[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]methyl}-1-(3-methylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.400379
• LogD (pH = 7.4): 0.11208854
• Log P: 1.8724421
• 摩尔折射率: 103.6012 cm^3
• 极化性: 40.38728 Å^3
• 极化表面积: 64.01 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: 1.52
• LOG S: -3.13
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7