2-{2-[4-(piperidin-1-yl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase ID: 349272
• Molecular Formular: C28H28N4O
• Molecular Mass: 436.54812
• Monoisotopic Mass: 436.22631154
• SMILES: c12C(N(C(=O)c3ccc(N4CCCCC4)cc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C28H28N4O/c33-28(20-11-13-21(14-12-20)31-17-6-1-7-18-31)32-19-15-23-22-8-2-3-9-24(22)30-26(23)27(32)25-10-4-5-16-29-25/h2-5,8-14,16,27,30H,1,6-7,15,17-19H2
• InChIKey: AFQZAXBDYKKEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(piperidin-1-yl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC Traditional name: 2-{2-[4-(piperidin-1-yl)benzoyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• Synonyms: 2-[4-(1-piperidinyl)benzoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7932253
• LogD (pH = 7.4): 4.8127494
• Log P: 4.8130016
• Molar Refractivity: 132.0654 cm^3
• Polarizability: 51.103287 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -7.64
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3