N-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine

• ChemBase ID: 458917
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(OCO2)cc1)NC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2ccc3c(c2)OCO3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H20N4O2/c1-2-16-17(25-11-24-16)9-12(1)15-10-18(22-13-3-6-20-7-4-13)23-19-14(15)5-8-21-19/h1-2,5,8-10,13,20H,3-4,6-7,11H2,(H2,21,22,23)
• InChIKey: FYQFFHRFLSJVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• IUPAC Traditional name: N-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• Synonyms: 4-(1,3-benzodioxol-5-yl)-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6781225
• LogD (pH = 7.4): -0.31351173
• Log P: 2.2032502
• Molar Refractivity: 96.507 cm^3
• Polarizability: 38.541325 Å^3
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.05
• LOG S: -3.25
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 3