1-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 379168
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CC(c2ncncc2)CCC1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C22H24N4O/c27-22(26-12-4-5-15(13-26)19-10-11-23-14-24-19)18-8-3-7-17-16-6-1-2-9-20(16)25-21(17)18/h1-2,6,9-11,14-15,18,25H,3-5,7-8,12-13H2
• InChIKey: ALMPDMIFOQYFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 1-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• Synonyms: 1-{[3-(4-pyrimidinyl)-1-piperidinyl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.66606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9408598
• LogD (pH = 7.4): 2.9408863
• Log P: 2.9408865
• Molar Refractivity: 105.2577 cm^3
• Polarizability: 41.43533 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -5.39