N-benzyl-3-{[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 724953
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1c(cc[nH]1)CN1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1n[nH]cc1)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-23(24-16-18-5-2-1-3-6-18)19-7-4-8-22(15-19)29-21-10-13-27(14-11-21)17-20-9-12-25-26-20/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,24,28)(H,25,26)
• InChIKey: IFFQBPDUHCPSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-benzyl-3-{[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-benzyl-3-{[1-(1H-pyrazol-3-ylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2751054
• LogD (pH = 7.4): 2.615342
• Log P: 2.7512991
• Molar Refractivity: 114.3378 cm^3
• Polarizability: 43.517227 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.54
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7