3,4,7-trimethyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 539645
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H28N4O/c1-15-8-9-16(2)20-19(15)17(3)21(24-20)22(27)26-13-5-4-7-18(26)10-14-25-12-6-11-23-25/h6,8-9,11-12,18,24H,4-5,7,10,13-14H2,1-3H3
• InChIKey: QHKFREBFHRVMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 3,4,7-trimethyl-2-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 3,4,7-trimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195737
• 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: 42.242424 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