N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide

• ChemBase ID: 698650
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1[nH]cc(c1)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c24-19(9-8-17-13-20-21-14-17)22-18-7-4-11-23(15-18)12-10-16-5-2-1-3-6-16/h1-3,5-6,13-14,18H,4,7-12,15H2,(H,20,21)(H,22,24)
• InChIKey: GLUNQEQIESZHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-3-(1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5776744
• LogD (pH = 7.4): 1.1783901
• Log P: 2.2738235
• Molar Refractivity: 96.9708 cm^3
• Polarizability: 37.076454 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.1
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7