5-methoxy-2-(piperidine-4-carbonyl)phenol hydrochloride

• ChemBase编号: 173098
• 分子式: C13H18ClNO3
• 平均质量: 271.73992
• 单一同位素质量: 271.09752112
• SMILES: C1NCCC(C1)C(=O)c1ccc(cc1O)OC.Cl
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-17-10-2-3-11(12(15)8-10)13(16)9-4-6-14-7-5-9;/h2-3,8-9,14-15H,4-7H2,1H3;1H
• InChIKey: AFTKVIBPFXVQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-(piperidine-4-carbonyl)phenol hydrochloride
• IUPAC传统名: 5-methoxy-2-(piperidine-4-carbonyl)phenol hydrochloride
• 别名: (2-Hydroxy-4-methoxyphenyl)-4-piperidinyl-methanone Hydrochloride; 2-(5-Methoxy)phenol 4-Piperidinyl Ketone Hydrochloride

登记号

• CAS号: 84162-88-9
• PubChem SID: 164229008
• PubChem CID: 13076391

理论计算性质

• Acid pKa: 9.747321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3969481
• LogD (pH = 7.4): -0.7130594
• Log P: 1.2424009
• 摩尔折射率: 65.3365 cm^3
• 极化性: 25.352457 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol

详细说明

Toronto Research Chemicals - M265340

Intermediate in the preparation of Risperidone derivatives.

参考文献

• Strupczewski, J., et al.: J. Med. Chem., 28, 761 (1985)