N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 397920
• Molecular Formular: C27H32N4O
• Molecular Mass: 428.56918
• Monoisotopic Mass: 428.25761166
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(C2)cccc3)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1Cc2c(C1)cccc2)CCCc1ccccc1
• InChI: InChI=1S/C27H32N4O/c32-27(12-6-9-21-7-2-1-3-8-21)29-26-13-16-28-31(26)24-14-17-30(18-15-24)25-19-22-10-4-5-11-23(22)20-25/h1-5,7-8,10-11,13,16,24-25H,6,9,12,14-15,17-20H2,(H,29,32)
• InChIKey: RNQLXOHPVMKELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2747709
• LogD (pH = 7.4): 2.7196567
• Log P: 4.5911803
• Molar Refractivity: 140.8001 cm^3
• Polarizability: 49.473427 Å^3
• Polar Surface Area: 50.16 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: 3.94
• LOG S: -7.34
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7