2-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 769499
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1c(N2CCC(C(=O)N3Cc4c(CC3)cccc4)CC2)ccc2c1[nH]cc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C22H24N4O/c27-22(26-14-8-16-3-1-2-4-19(16)15-26)18-9-12-25(13-10-18)20-6-5-17-7-11-23-21(17)24-20/h1-7,11,18H,8-10,12-15H2,(H,23,24)
• InChIKey: VIKODPNOUAQQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8536873
• LogD (pH = 7.4): 3.3875575
• Log P: 3.4021807
• Molar Refractivity: 107.602 cm^3
• Polarizability: 41.03372 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.68
• LOG S: -4.12
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2