N-{1-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 526326
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(ccc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)C)CCCc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-20-7-5-11-22(19-20)26(32)29-17-14-23(15-18-29)30-24(13-16-27-30)28-25(31)12-6-10-21-8-3-2-4-9-21/h2-5,7-9,11,13,16,19,23H,6,10,12,14-15,17-18H2,1H3,(H,28,31)
• InChIKey: YRFWWJLOECEJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: N-{1-[1-(3-methylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.072806
• LogD (pH = 7.4): 4.0728793
• Log P: 4.0728807
• Molar Refractivity: 138.4356 cm^3
• Polarizability: 47.964794 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -7.85
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7