6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 743612
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(C2CN(C(=O)c3cc4[nH]ccc4cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H24N4O2/c1-26-12-11-23-10-8-22-19(23)17-3-2-9-24(14-17)20(25)16-5-4-15-6-7-21-18(15)13-16/h4-8,10,13,17,21H,2-3,9,11-12,14H2,1H3
• InChIKey: JHIQUAOGOHKYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 6-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3183026
• LogD (pH = 7.4): 1.9490844
• Log P: 1.9769051
• Molar Refractivity: 100.9942 cm^3
• Polarizability: 39.38715 Å^3
• Polar Surface Area: 63.15 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: 0.56
• LOG S: -2.25
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5