1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 320451
• Molecular Formular: C25H22FN3O
• Molecular Mass: 399.4600832
• Monoisotopic Mass: 399.17469056
• SMILES: c12C(N(C(=O)CCc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)CCc1ccccn1
• InChI: InChI=1S/C25H22FN3O/c26-21-10-3-1-9-20(21)25-24-19(18-8-2-4-11-22(18)28-24)14-16-29(25)23(30)13-12-17-7-5-6-15-27-17/h1-11,15,25,28H,12-14,16H2
• InChIKey: YYKGTFUWCUIEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 1-(2-fluorophenyl)-2-[3-(2-pyridinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0161233
• LogD (pH = 7.4): 4.0616674
• Log P: 4.0622826
• Molar Refractivity: 114.3869 cm^3
• Polarizability: 44.99907 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -6.52
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4