2-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 744741
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C22H27NO2/c1-16-7-3-4-9-19(16)13-12-18-8-6-14-23(15-18)22(25)20-10-5-11-21(24)17(20)2/h3-5,7,9-11,18,24H,6,8,12-15H2,1-2H3
• InChIKey: CXXCWSOGEWMWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 9.277406
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2327237
• LogD (pH = 7.4): 5.227109
• Log P: 5.232796
• 摩尔折射率: 102.9037 cm^3
• 极化性: 38.985058 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.91
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4