1-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 615596
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)Cn1cccn1)c([nH]2)C
• InChI: InChI=1S/C22H28N4O/c1-15-11-16(2)22-20(12-15)19(17(3)24-22)13-21(27)25-9-5-18(6-10-25)14-26-8-4-7-23-26/h4,7-8,11-12,18,24H,5-6,9-10,13-14H2,1-3H3
• InChIKey: BRKTVDWMZAYLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• Synonyms: 2,5,7-trimethyl-3-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]ethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.857046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2747774
• LogD (pH = 7.4): 3.2749114
• Log P: 3.274913
• Molar Refractivity: 120.5422 cm^3
• Polarizability: 42.3697 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: 3.46
• LOG S: -4.81
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4