3-(3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)pyridine

• ChemBase ID: 709166
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)CCCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCCc3cccnc3)CCc1[nH]2
• InChI: InChI=1S/C20H23N3O/c1-24-16-6-7-19-17(12-16)18-14-23(11-8-20(18)22-19)10-3-5-15-4-2-9-21-13-15/h2,4,6-7,9,12-13,22H,3,5,8,10-11,14H2,1H3
• InChIKey: MMJJIHUJRSWAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)pyridine
• IUPAC Traditional name: 3-(3-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)pyridine
• Synonyms: 8-methoxy-2-[3-(3-pyridinyl)propyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.515047
• LogD (pH = 7.4): 2.3523152
• Log P: 2.826952
• Molar Refractivity: 97.2596 cm^3
• Polarizability: 38.48467 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: 3.25
• LOG S: -3.83
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4