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

• ChemBase ID: 406390
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 1,3-benzodioxol-5-yl(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503722
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.2632844
• LogD (pH = 7.4): 1.555671
• Log P: 1.7358611
• Molar Refractivity: 102.0759 cm^3
• Polarizability: 37.59365 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.06
• LOG S: -3.66
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 6