2-[3-(3-methylphenyl)piperidine-1-carbonyl]phenol

• ChemBase编号: 758969
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1ccccc1O
• InChI: InChI=1S/C19H21NO2/c1-14-6-4-7-15(12-14)16-8-5-11-20(13-16)19(22)17-9-2-3-10-18(17)21/h2-4,6-7,9-10,12,16,21H,5,8,11,13H2,1H3
• InChIKey: IPICAKCUDZMLMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.17573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.479328
• LogD (pH = 7.4): 4.413466
• Log P: 4.480237
• 摩尔折射率: 88.6605 cm^3
• 极化性: 33.60717 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.73
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2