1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine

• ChemBase ID: 683487
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1c(N2CCN(Cc3cc4c(OCO4)cc3)CC2)ccc2c1[nH]cc2
• Canonical SMILES: C1Oc2c(O1)ccc(c2)CN1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H20N4O2/c1-3-16-17(25-13-24-16)11-14(1)12-22-7-9-23(10-8-22)18-4-2-15-5-6-20-19(15)21-18/h1-6,11H,7-10,12-13H2,(H,20,21)
• InChIKey: CPJHGCDIJWNYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• Synonyms: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3133819
• LogD (pH = 7.4): 2.897258
• Log P: 3.119125
• Molar Refractivity: 96.1119 cm^3
• Polarizability: 37.168907 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -2.52
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 3