3,5,7-trimethyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 704606
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H28N4O/c1-15-13-16(2)20-19(14-15)17(3)21(24-20)22(27)26-11-5-4-7-18(26)8-12-25-10-6-9-23-25/h6,9-10,13-14,18,24H,4-5,7-8,11-12H2,1-3H3
• InChIKey: WQRBJAGRBJJYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 3,5,7-trimethyl-2-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 3,5,7-trimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0298033
• LogD (pH = 7.4): 4.0299377
• Log P: 4.029939
• Molar Refractivity: 120.6874 cm^3
• Polarizability: 42.242054 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: 2.58
• LOG S: -4.06
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4