2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol

• ChemBase编号: 498545
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C22H27NO3/c1-16-8-11-20(21(24)13-16)22(25)23-12-4-6-18(15-23)10-9-17-5-3-7-19(14-17)26-2/h3,5,7-8,11,13-14,18,24H,4,6,9-10,12,15H2,1-2H3
• InChIKey: IVSALKLGGCDFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol
• IUPAC传统名: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol
• 别名: 2-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-5-methylphenol

理论计算性质

JChem

• Acid pKa: 8.278157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.210985
• LogD (pH = 7.4): 5.1581144
• Log P: 5.2117033
• 摩尔折射率: 104.3257 cm^3
• 极化性: 39.72755 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5