1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase ID: 745352
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: n1c(cc(c2c1[nH]cc2)Cl)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)c1cc(Cl)c2c(n1)[nH]cc2)N1CCCCC1
• InChI: InChI=1S/C18H24ClN5O/c19-14-12-15(22-16-13(14)4-7-21-16)23-10-5-18(6-11-23,17(20)25)24-8-2-1-3-9-24/h4,7,12H,1-3,5-6,8-11H2,(H2,20,25)(H,21,22)
• InChIKey: RQTFOLLFIWELLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• Synonyms: 1'-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4'-bipiperidine-4'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3657875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33408394
• LogD (pH = 7.4): 1.4695475
• Log P: 2.3047037
• Molar Refractivity: 100.0268 cm^3
• Polarizability: 38.53169 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.53
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 3