3-[(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase ID: 779714
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C20H24N6O/c27-20(19-13-26(24-23-19)11-14-4-3-8-21-10-14)25-9-7-16-15-5-1-2-6-17(15)22-18(16)12-25/h1-2,5-6,13-14,21-22H,3-4,7-12H2
• InChIKey: TYOFHJDWVXIYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 3-[(4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,3-triazol-1-yl)methyl]piperidine
• Synonyms: 2-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5979235
• LogD (pH = 7.4): -1.1271179
• Log P: 1.6331131
• Molar Refractivity: 115.58 cm^3
• Polarizability: 40.454903 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.79
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3