2-({6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 406390
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(c2cc(ncn2)NCCO)CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O4/c24-7-5-20-17-9-18(22-11-21-17)23-6-1-2-14(10-23)19(25)13-3-4-15-16(8-13)27-12-26-15/h3-4,8-9,11,14,24H,1-2,5-7,10,12H2,(H,20,21,22)
• InChIKey: VUQCILNAEBLAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 1,3-benzodioxol-5-yl(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.503722
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.2632844
• LogD (pH = 7.4): 1.555671
• Log P: 1.7358611
• 摩尔折射率: 102.0759 cm^3
• 极化性: 37.59365 Å^3
• 极化表面积: 96.81 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: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6