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

• ChemBase ID: 577918
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1n(ccc1)CCCN1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CCCn1cccn1)NCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c30-25(26-20-21-7-2-1-3-8-21)22-9-4-10-24(19-22)31-23-11-17-28(18-12-23)14-6-16-29-15-5-13-27-29/h1-5,7-10,13,15,19,23H,6,11-12,14,16-18,20H2,(H,26,30)
• InChIKey: PSDSNMARMOLJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.57463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21800359
• LogD (pH = 7.4): 1.4184768
• Log P: 2.9307108
• Molar Refractivity: 134.4178 cm^3
• Polarizability: 47.124905 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -5.65
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9