3-[(cyclohexylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 509611
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CCCCC1
• InChI: InChI=1S/C20H30N2O2/c1-16-7-5-8-17(13-16)14-22-12-6-11-20(24,19(22)23)15-21-18-9-3-2-4-10-18/h5,7-8,13,18,21,24H,2-4,6,9-12,14-15H2,1H3
• InChIKey: VCTYVMQGCRLZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohexylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(cyclohexylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-[(cyclohexylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.463253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23090026
• LogD (pH = 7.4): 0.7062984
• Log P: 2.966289
• 摩尔折射率: 96.6049 cm^3
• 极化性: 37.929356 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5