1-{4-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-oxobutyl}piperidin-2-one

• ChemBase ID: 316802
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c12C(N(C(=O)CCCN3C(=O)CCCC3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C26H30N4O2/c1-18-8-6-11-22(27-18)26-25-20(19-9-2-3-10-21(19)28-25)14-17-30(26)24(32)13-7-16-29-15-5-4-12-23(29)31/h2-3,6,8-11,26,28H,4-5,7,12-17H2,1H3
• InChIKey: NEZOOKMOTRSRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-oxobutyl}piperidin-2-one
• IUPAC Traditional name: 1-{4-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-oxobutyl}piperidin-2-one
• Synonyms: 1-{4-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-4-oxobutyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1441765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4192579
• LogD (pH = 7.4): 2.4470594
• Log P: 2.447426
• Molar Refractivity: 124.0667 cm^3
• Polarizability: 49.04926 Å^3
• Polar Surface Area: 69.3 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: 2.16
• LOG S: -5.48
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5