4-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 476376
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(CC1)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-25-14-3-2-4-15(11-14)26-10-9-21-5-7-22(8-6-21)17-16(18(23)24)12-19-13-20-17/h2-4,11-13H,5-10H2,1H3,(H,23,24)
• InChIKey: JOYZPQIXWQXOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}pyrimidine-5-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 1.69
• LOG S: -3.87
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 97.7861 cm^3
• 极化性: 36.683224 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 2.2679799
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.89055175
• LogD (pH = 7.4): -1.1010082
• Log P: -0.81780523