4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine

• ChemBase编号: 498600
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(N2CCN(c3cc(ccc3C)Cl)CC2)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C17H21ClN4O/c1-13-3-4-14(18)9-16(13)21-5-7-22(8-6-21)17-10-15(11-23-2)19-12-20-17/h3-4,9-10,12H,5-8,11H2,1-2H3
• InChIKey: JXWGZUYBAJFLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine
• 别名: 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5530877
• LogD (pH = 7.4): 3.5650368
• Log P: 3.5651913
• 摩尔折射率: 94.9039 cm^3
• 极化性: 35.05053 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4