4-[(2-methoxy-5-methylphenyl)methyl]piperidine hydrochloride

• ChemBase编号: 806740
• 分子式: C14H22ClNO
• 平均质量: 255.78358
• 单一同位素质量: 255.13899201
• SMILES: Cl.C1(CCNCC1)Cc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1CC1CCNCC1)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-11-3-4-14(16-2)13(9-11)10-12-5-7-15-8-6-12;/h3-4,9,12,15H,5-8,10H2,1-2H3;1H
• InChIKey: JMKQCCAHUNWHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxy-5-methylphenyl)methyl]piperidine hydrochloride
• IUPAC传统名: 4-[(2-methoxy-5-methylphenyl)methyl]piperidine hydrochloride
• 别名: 4-(2-METHOXY-5-METHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3529367
• LogD (pH = 7.4): 0.10397378
• Log P: 2.8786294
• 摩尔折射率: 67.5844 cm^3
• 极化性: 26.403152 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%