N-(1-methoxypropan-2-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-4-carboxamide

• ChemBase ID: 721450
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CCC(C(=O)NC(COC)C)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C(=O)c1cccc(c1)c1c[nH]nc1)C
• InChI: InChI=1S/C20H26N4O3/c1-14(13-27-2)23-19(25)15-6-8-24(9-7-15)20(26)17-5-3-4-16(10-17)18-11-21-22-12-18/h3-5,10-12,14-15H,6-9,13H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: UHOXGDXGQHNDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-4-carboxamide
• Synonyms: N-(2-methoxy-1-methylethyl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0820081
• LogD (pH = 7.4): 1.0820901
• Log P: 1.0820912
• Molar Refractivity: 104.3165 cm^3
• Polarizability: 40.502598 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.4
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6