N-cyclopropyl-3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 822268
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O2/c1-28-20-9-5-17(6-10-20)22-18(13-23-25-22)15-26-12-2-3-16(14-26)4-11-21(27)24-19-7-8-19/h5-6,9-10,13,16,19H,2-4,7-8,11-12,14-15H2,1H3,(H,23,25)(H,24,27)
• InChIKey: WRNMSDTTXCZLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-cyclopropyl-3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38262212
• LogD (pH = 7.4): 1.2576264
• Log P: 2.7607634
• Molar Refractivity: 110.9266 cm^3
• Polarizability: 43.981003 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: 2.2
• LOG S: -3.63
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7