2,3-dimethyl-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 551500
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C22H28N4O/c1-14(2)26-12-9-23-21(26)17-7-10-25(11-8-17)22(27)18-5-6-20-19(13-18)15(3)16(4)24-20/h5-6,9,12-14,17,24H,7-8,10-11H2,1-4H3
• InChIKey: CZYLNYSCYAJTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 5-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole
• Synonyms: 5-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2,3-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.126701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.685407
• LogD (pH = 7.4): 3.3252735
• Log P: 3.354339
• Molar Refractivity: 109.463 cm^3
• Polarizability: 42.23464 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.3
• LOG S: -3.82
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3