6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 739539
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H24N4O2/c1-26-13-12-23-11-8-22-19(23)16-5-9-24(10-6-16)20(25)17-3-2-15-4-7-21-18(15)14-17/h2-4,7-8,11,14,16,21H,5-6,9-10,12-13H2,1H3
• InChIKey: KXJQIMQOFVXMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 6-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 6-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1485833
• LogD (pH = 7.4): 1.7914983
• Log P: 1.8209977
• Molar Refractivity: 101.1482 cm^3
• Polarizability: 39.38724 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: 0.51
• LOG S: -2.21
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5