N-(oxolan-2-ylmethyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 729407
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H32N4O2/c28-22(24-16-21-7-4-14-29-21)9-8-18-10-12-27(13-11-18)17-20-15-25-26-23(20)19-5-2-1-3-6-19/h1-3,5-6,15,18,21H,4,7-14,16-17H2,(H,24,28)(H,25,26)
• InChIKey: UESPARQIDSFYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: 3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48640892
• LogD (pH = 7.4): 1.016369
• Log P: 2.7935054
• Molar Refractivity: 115.5839 cm^3
• Polarizability: 45.84456 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -3.55
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8