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

• ChemBase ID: 497378
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1(nccc1)CCNC(=O)c1cc(OC2CCN(CC2)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CCc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C25H30N4O2/c30-25(26-14-19-29-15-5-13-27-29)22-8-4-9-24(20-22)31-23-11-17-28(18-12-23)16-10-21-6-2-1-3-7-21/h1-9,13,15,20,23H,10-12,14,16-19H2,(H,26,30)
• InChIKey: HGJVQCXBNNXTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.060185608
• LogD (pH = 7.4): 1.728974
• Log P: 3.1594124
• Molar Refractivity: 134.3074 cm^3
• Polarizability: 47.130615 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: -5.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9