4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase ID: 333203
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: n1n(ccc1)CCCNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C26H32N4O2/c31-26(27-15-4-17-30-18-5-16-28-30)23-8-10-24(11-9-23)32-25-13-20-29(21-14-25)19-12-22-6-2-1-3-7-22/h1-3,5-11,16,18,25H,4,12-15,17,19-21H2,(H,27,31)
• InChIKey: WBEOQVBNUWRVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[3-(pyrazol-1-yl)propyl]benzamide
• Synonyms: 4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.105145305
• LogD (pH = 7.4): 1.7649157
• Log P: 3.219372
• Molar Refractivity: 139.1728 cm^3
• Polarizability: 48.973434 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -6.05
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10