{1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}methanol

• ChemBase ID: 596518
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)N2C(CO)CCCC2)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: OCC1CCCCN1C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c24-13-16-6-3-4-9-23(16)19(25)17-11-15(20-21-17)12-22-10-8-14-5-1-2-7-18(14)22/h1-2,5,7-8,10-11,16,24H,3-4,6,9,12-13H2,(H,20,21)
• InChIKey: PPUJQOCXTUAJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}methanol
• Synonyms: (1-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.545385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1481748
• LogD (pH = 7.4): 2.1451957
• Log P: 2.148216
• Molar Refractivity: 96.823 cm^3
• Polarizability: 37.471504 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -4.69
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4