1-({3-[2-(methoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase ID: 666236
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(C(=O)N2C(COC)CCCC2)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: COCC1CCCCN1C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c1-26-14-17-7-4-5-10-24(17)20(25)18-12-16(21-22-18)13-23-11-9-15-6-2-3-8-19(15)23/h2-3,6,8-9,11-12,17H,4-5,7,10,13-14H2,1H3,(H,21,22)
• InChIKey: JXDOAXZWMHCTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.7913013
• LogD (pH = 7.4): 2.788322
• Log P: 2.7913425
• Molar Refractivity: 101.5742 cm^3
• Polarizability: 39.38725 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.545348
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.94
• LOG S: -4.84
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1