4-{6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 599254
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(cc(N2CCOCC2)ncn1)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O/c1-16-4-2-3-5-17(16)22-6-8-23(9-7-22)18-14-19(21-15-20-18)24-10-12-25-13-11-24/h2-5,14-15H,6-13H2,1H3
• InChIKey: AFMFHASHPUWFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2122014
• LogD (pH = 7.4): 3.382747
• Log P: 3.487899
• 摩尔折射率: 102.8708 cm^3
• 极化性: 37.274815 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.23
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3