1-{1-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 477736
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1nc(cn1C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)C(O)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C18H21N5O2/c1-12(24)17-11-23(21-20-17)15-5-8-22(9-6-15)18(25)14-3-2-13-4-7-19-16(13)10-14/h2-4,7,10-12,15,19,24H,5-6,8-9H2,1H3
• InChIKey: KWFNCKKTKQEJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 1-{1-[1-(1H-indol-6-ylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.792403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1097523
• LogD (pH = 7.4): 1.1097531
• Log P: 1.1097533
• Molar Refractivity: 105.5853 cm^3
• Polarizability: 36.66698 Å^3
• Polar Surface Area: 87.04 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: -0.49
• LOG S: -2.57
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 3