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

• ChemBase ID: 672603
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c1-26-14-15-5-4-9-24(12-15)20(25)18-11-17(21-22-18)13-23-10-8-16-6-2-3-7-19(16)23/h2-3,6-8,10-11,15H,4-5,9,12-14H2,1H3,(H,21,22)
• InChIKey: GXSBEJIOLWAJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.572675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3914893
• LogD (pH = 7.4): 2.3886914
• Log P: 2.3915284
• Molar Refractivity: 101.9132 cm^3
• Polarizability: 39.387253 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -5.13
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4