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

• ChemBase ID: 452388
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1[nH]cc(c1)CCC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(CCc1c[nH]nc1)NCCN1CCCCC1
• InChI: InChI=1S/C13H22N4O/c18-13(5-4-12-10-15-16-11-12)14-6-9-17-7-2-1-3-8-17/h10-11H,1-9H2,(H,14,18)(H,15,16)
• InChIKey: LMMQPTMRVJVJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.177415
• LogD (pH = 7.4): -0.41656518
• Log P: 0.6454909
• Molar Refractivity: 72.534 cm^3
• Polarizability: 27.55755 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.35
• LOG S: -2.63
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6