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

• ChemBase ID: 441538
• Molecular Formular: C25H26ClN3O2
• Molecular Mass: 435.94584
• Monoisotopic Mass: 435.17135477
• SMILES: c12C(N(C(=O)CCN3C(=O)CCCC3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CCCCN1CCC(=O)N1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26ClN3O2/c26-20-9-3-1-8-19(20)25-24-18(17-7-2-4-10-21(17)27-24)12-16-29(25)23(31)13-15-28-14-6-5-11-22(28)30/h1-4,7-10,25,27H,5-6,11-16H2
• InChIKey: KNVJCSIUWBXSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6154504
• LogD (pH = 7.4): 3.6154506
• Log P: 3.6154506
• Molar Refractivity: 122.129 cm^3
• Polarizability: 48.197544 Å^3
• Polar Surface Area: 56.41 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: 3.86
• LOG S: -5.42
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4