5-(4-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indole

• ChemBase ID: 691554
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)CC(C)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)11-19-14-26(24-23-19)13-16-6-9-25(10-7-16)21(27)18-3-4-20-17(12-18)5-8-22-20/h3-5,8,12,14-16,22H,6-7,9-11,13H2,1-2H3
• InChIKey: QMGJEXKAEQDJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indole
• IUPAC Traditional name: 5-(4-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indole
• Synonyms: 5-({4-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2509568
• LogD (pH = 7.4): 3.2509613
• Log P: 3.2509615
• Molar Refractivity: 117.9837 cm^3
• Polarizability: 41.42085 Å^3
• Polar Surface Area: 66.81 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: 2.59
• LOG S: -4.08
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5