1-{[3-(3-methoxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-indole

• ChemBase ID: 743727
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-25-16-6-4-9-23(13-16)19(24)17-11-15(20-21-17)12-22-10-8-14-5-2-3-7-18(14)22/h2-3,5,7-8,10-11,16H,4,6,9,12-13H2,1H3,(H,20,21)
• InChIKey: VRGCWRQZTXGGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-methoxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-{[5-(3-methoxypiperidine-1-carbonyl)-2H-pyrazol-3-yl]methyl}indole
• Synonyms: 1-({3-[(3-methoxy-1-piperidinyl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.562539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.346734
• LogD (pH = 7.4): 2.34387
• Log P: 2.3467739
• Molar Refractivity: 96.9732 cm^3
• Polarizability: 37.544544 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -4.5
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3