1-(2,2-dimethylpropyl)-3-hydroxy-3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]piperidin-2-one

• ChemBase编号: 606952
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-15-6-8-21-16(12-15)22-10-9-20-13-19(25)7-5-11-23(17(19)24)14-18(2,3)4/h6,8,12,20,25H,5,7,9-11,13-14H2,1-4H3,(H,21,22)
• InChIKey: ZBPODLYWQBPXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452363
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4979755
• LogD (pH = 7.4): 0.5334479
• Log P: 1.7161336
• 摩尔折射率: 101.5598 cm^3
• 极化性: 38.89933 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.14
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 8