4-chloro-6-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 333693
• Molecular Formular: C15H19ClN4
• Molecular Mass: 290.79116
• Monoisotopic Mass: 290.12982431
• SMILES: n1c(N2CC3N(CC2)CCCC3)cc(c2c1[nH]cc2)Cl
• Canonical SMILES: Clc1cc(nc2c1cc[nH]2)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C15H19ClN4/c16-13-9-14(18-15-12(13)4-5-17-15)20-8-7-19-6-2-1-3-11(19)10-20/h4-5,9,11H,1-3,6-8,10H2,(H,17,18)
• InChIKey: BHQGOEHACDRTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-6-{octahydropyrido[1,2-a]piperazin-2-yl}-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.409879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6658438
• LogD (pH = 7.4): 2.4435742
• Log P: 3.2855964
• Molar Refractivity: 82.3494 cm^3
• Polarizability: 31.789152 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -2.94
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 1