N-[2-(oxolan-2-ylmethoxy)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 724151
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C21H28N4O3/c26-21(24-12-8-17(9-13-24)15-25-11-4-10-22-25)23-19-6-1-2-7-20(19)28-16-18-5-3-14-27-18/h1-2,4,6-7,10-11,17-18H,3,5,8-9,12-16H2,(H,23,26)
• InChIKey: MVRYRJDPEXOGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(oxolan-2-ylmethoxy)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(oxolan-2-ylmethoxy)phenyl]-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
• Synonyms: 4-(1H-pyrazol-1-ylmethyl)-N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.874001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.283888
• LogD (pH = 7.4): 2.2840083
• Log P: 2.2840238
• Molar Refractivity: 119.3514 cm^3
• Polarizability: 41.006824 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -3.16
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6