1-ethyl-4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 614267
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(C(=O)C2CN(Cc3c4ccn(c4ccc3)CC)CCC2)n(ccn1)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H26N4O/c1-3-25-12-9-18-16(6-4-8-19(18)25)14-24-11-5-7-17(15-24)20(26)21-22-10-13-23(21)2/h4,6,8-10,12-13,17H,3,5,7,11,14-15H2,1-2H3
• InChIKey: CMTRZIQZTLEMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-ethyl-4-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}indole
• Synonyms: {1-[(1-ethyl-1H-indol-4-yl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.794354
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10537667
• LogD (pH = 7.4): 1.843684
• Log P: 3.0598967
• Molar Refractivity: 104.7062 cm^3
• Polarizability: 41.07853 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -3.0
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5