2-[4-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 361020
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(C2CCN(Cc3cnc(N(C)C)cc3)CC2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H33N5O/c1-21(2)19-4-3-17(15-20-19)16-23-7-5-18(6-8-23)24-11-9-22(10-12-24)13-14-25/h3-4,15,18,25H,5-14,16H2,1-2H3
• InChIKey: ZKKOYGAOAVAJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperazin-1-yl]ethanol
• 别名: 2-[4-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperazin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5884347
• LogD (pH = 7.4): -1.2683932
• Log P: 0.5832952
• 摩尔折射率: 104.9794 cm^3
• 极化性: 40.09272 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -1.02
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6