2-(1-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 654776
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc3c([nH]cc3)cc2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H23N5O2/c25-9-6-17-13-24(22-21-17)12-14-2-1-8-23(11-14)19(26)16-3-4-18-15(10-16)5-7-20-18/h3-5,7,10,13-14,20,25H,1-2,6,8-9,11-12H2
• InChIKey: LGYITCPWIJULHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-(1-{[1-(1H-indol-5-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.377015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2801551
• LogD (pH = 7.4): 1.2801592
• Log P: 1.2801592
• Molar Refractivity: 110.51 cm^3
• Polarizability: 38.43239 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -2.94
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5