2-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride

• ChemBase编号: 264929
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(c(C(=O)O)cccn1)N1CCN(Cc2ccc(cc2)OC)CC1.Cl
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1)c1ncccc1C(=O)O.Cl
• InChI: InChI=1S/C18H21N3O3.ClH/c1-24-15-6-4-14(5-7-15)13-20-9-11-21(12-10-20)17-16(18(22)23)3-2-8-19-17;/h2-8H,9-13H2,1H3,(H,22,23);1H
• InChIKey: CBRFKYGOMFUPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride
• IUPAC传统名: 2-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride
• 别名: 2-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD14705676
• PubChem SID: 164320839
• PubChem CID: 47002327

理论计算性质

• Log P: -0.10688758
• 摩尔折射率: 93.0253 cm^3
• 极化性: 35.015247 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.232564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23675096
• LogD (pH = 7.4): -0.2718243

分子性质

理化性质

• 熔点: 234 - 236°C
• 疏水性(logP): 0.737

产品相关信息

• 纯度: 95%