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

• ChemBase ID: 421703
• Molecular Formular: C25H29N3O
• Molecular Mass: 387.51726
• Monoisotopic Mass: 387.23106256
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CCc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)CCc1ccncc1
• InChI: InChI=1S/C25H29N3O/c29-23(11-10-18-12-15-26-16-13-18)28-17-14-21-20-8-4-5-9-22(20)27-24(21)25(28)19-6-2-1-3-7-19/h4-5,8-9,12-13,15-16,19,25,27H,1-3,6-7,10-11,14,17H2
• InChIKey: PLUADNLMHBKTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.318909
• LogD (pH = 7.4): 4.433734
• Log P: 4.435475
• Molar Refractivity: 115.7267 cm^3
• Polarizability: 46.12098 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: 3.78
• LOG S: -6.22
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4