(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methylpiperazin-2-yl)methanol

• ChemBase编号: 744786
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(C(CN(Cc2cnc(N(C)C)cc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C14H24N4O/c1-16(2)14-5-4-12(8-15-14)9-18-7-6-17(3)13(10-18)11-19/h4-5,8,13,19H,6-7,9-11H2,1-3H3
• InChIKey: JLYJJTWUXODRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methylpiperazin-2-yl)methanol
• IUPAC传统名: (4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methylpiperazin-2-yl)methanol
• 别名: (4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methylpiperazin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.072546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9546485
• LogD (pH = 7.4): -0.112813696
• Log P: 0.6162562
• 摩尔折射率: 79.1985 cm^3
• 极化性: 30.082447 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -0.21
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4