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

• ChemBase ID: 359620
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1cnccc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C25H25N3O/c1-2-29-20-11-9-19(10-12-20)25-24-22(21-7-3-4-8-23(21)27-24)13-15-28(25)17-18-6-5-14-26-16-18/h3-12,14,16,25,27H,2,13,15,17H2,1H3
• InChIKey: VQVPCPZZRNLPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8221421
• LogD (pH = 7.4): 4.44537
• Log P: 4.463472
• Molar Refractivity: 116.8246 cm^3
• Polarizability: 46.349247 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -5.05
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3