N-(butan-2-yl)-4-[5-(4-methoxybenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 493619
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(CC)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H29N5O3/c1-4-15(2)23-21(28)25-13-10-17(11-14-25)26-19(9-12-22-26)24-20(27)16-5-7-18(29-3)8-6-16/h5-9,12,15,17H,4,10-11,13-14H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: JMSMXVQZJMTKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-4-[5-(4-methoxybenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-[5-(4-methoxybenzamido)pyrazol-1-yl]-N-(sec-butyl)piperidine-1-carboxamide
• Synonyms: N-(sec-butyl)-4-{5-[(4-methoxybenzoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.864276
• LogD (pH = 7.4): 1.8643458
• Log P: 1.8643467
• Molar Refractivity: 123.1985 cm^3
• Polarizability: 42.31414 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -5.71
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4