1-(propan-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 597522
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(nccc1)Cc1c(CNC(=O)C2CCN(CC2)C(C)C)cccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H28N4O/c1-16(2)23-12-8-17(9-13-23)20(25)21-14-18-6-3-4-7-19(18)15-24-11-5-10-22-24/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3,(H,21,25)
• InChIKey: TXVUCBQUAKHAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0442835
• LogD (pH = 7.4): 0.27229
• Log P: 2.3302028
• Molar Refractivity: 112.3849 cm^3
• Polarizability: 38.911972 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.12
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6