3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase ID: 507547
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCCC(C1)c1ncc[nH]1)c(n2C)C
• InChI: InChI=1S/C19H22N4O2/c1-12-17(15-10-14(24)5-6-16(15)22(12)2)19(25)23-9-3-4-13(11-23)18-20-7-8-21-18/h5-8,10,13,24H,3-4,9,11H2,1-2H3,(H,20,21)
• InChIKey: ZGNSDSPRUPCJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC Traditional name: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dimethylindol-5-ol
• Synonyms: 3-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.49981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1638141
• LogD (pH = 7.4): 1.8737328
• Log P: 1.9198767
• Molar Refractivity: 97.0813 cm^3
• Polarizability: 37.3811 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.43
• LOG S: -1.46
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 2