N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 789091
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1(nccc1)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C19H26N4O/c24-19(10-15-23-13-5-11-20-23)21-18-8-4-12-22(16-18)14-9-17-6-2-1-3-7-17/h1-3,5-7,11,13,18H,4,8-10,12,14-16H2,(H,21,24)
• InChIKey: PAALRQUXZFESDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(pyrazol-1-yl)propanamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6978035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82131124
• LogD (pH = 7.4): 0.9347456
• Log P: 2.0301788
• Molar Refractivity: 107.0622 cm^3
• Polarizability: 37.077766 Å^3
• Polar Surface Area: 50.16 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: 2.65
• LOG S: -3.29
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7