2-methyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 607521
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H27NO2/c1-16-6-3-4-8-19(16)10-9-18-7-5-13-23(15-18)22(25)20-11-12-21(24)17(2)14-20/h3-4,6,8,11-12,14,18,24H,5,7,9-10,13,15H2,1-2H3
• InChIKey: QPGQPBQQGQGQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-4-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.828848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.232593
• LogD (pH = 7.4): 5.2170095
• Log P: 5.232796
• 摩尔折射率: 102.9037 cm^3
• 极化性: 38.98357 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: 4.46
• LOG S: -4.89
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4