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

• ChemBase ID: 436261
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C22H28N4O/c1-15-4-5-20-19(14-15)16(2)21(24-20)22(27)26-11-7-18(8-12-26)6-10-25-13-9-23-17(25)3/h4-5,9,13-14,18,24H,6-8,10-12H2,1-3H3
• InChIKey: XMMSCVFBKPQJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1693
• LogD (pH = 7.4): 2.937136
• Log P: 3.182213
• Molar Refractivity: 109.2854 cm^3
• Polarizability: 42.166214 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.52
• LOG S: -3.16
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4