N-[1-(pentan-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 423185
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(NC(=O)N2CCC(CC2)OCc2cnccc2)n(ncc1)C(CCC)C
• Canonical SMILES: CCCC(n1nccc1NC(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C20H29N5O2/c1-3-5-16(2)25-19(7-11-22-25)23-20(26)24-12-8-18(9-13-24)27-15-17-6-4-10-21-14-17/h4,6-7,10-11,14,16,18H,3,5,8-9,12-13,15H2,1-2H3,(H,23,26)
• InChIKey: WWZBYECSDWPGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pentan-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(pentan-2-yl)pyrazol-3-yl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-[1-(1-methylbutyl)-1H-pyrazol-5-yl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.21768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9901632
• LogD (pH = 7.4): 2.049548
• Log P: 2.0503747
• Molar Refractivity: 116.7714 cm^3
• Polarizability: 40.150345 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.5
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7