4-(1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-2-yl)morpholine

• ChemBase ID: 648732
• Molecular Formular: C19H26ClN3O
• Molecular Mass: 347.88224
• Monoisotopic Mass: 347.17644015
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)CC(N1CCOCC1)(C)C
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H26ClN3O/c1-19(2,23-7-9-24-10-8-23)13-22-6-5-18-16(12-22)15-11-14(20)3-4-17(15)21-18/h3-4,11,21H,5-10,12-13H2,1-2H3
• InChIKey: GPDVVJJAWCNURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-2-yl)morpholine
• IUPAC Traditional name: 4-(1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-2-yl)morpholine
• Synonyms: 8-chloro-2-[2-methyl-2-(4-morpholinyl)propyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.801026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32806897
• LogD (pH = 7.4): 2.1152747
• Log P: 2.8459332
• Molar Refractivity: 99.9401 cm^3
• Polarizability: 39.8657 Å^3
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -3.54
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 3