6-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase ID: 430052
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: C(=O)(N1CCC(Cn2cncc2)CC1)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C19H22N4O/c1-21-8-6-16-2-3-17(12-18(16)21)19(24)23-9-4-15(5-10-23)13-22-11-7-20-14-22/h2-3,6-8,11-12,14-15H,4-5,9-10,13H2,1H3
• InChIKey: ONRMKJMXZARYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC Traditional name: 6-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-methylindole
• Synonyms: 6-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4367372
• LogD (pH = 7.4): 1.9009423
• Log P: 1.9693656
• Molar Refractivity: 95.1035 cm^3
• Polarizability: 36.782784 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.09
• LOG S: -2.48
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3