N-phenyl-3-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 638728
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1[nH]c(cc1CN1CCC(CCC(=O)Nc2ccccc2)CC1)C(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)CCC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)20-14-19(23-24-20)15-25-12-10-17(11-13-25)8-9-21(26)22-18-6-4-3-5-7-18/h3-7,14,16-17H,8-13,15H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: HJSZTPGISSPSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: 3-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• Synonyms: 3-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8931675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3850911
• LogD (pH = 7.4): 3.0785258
• Log P: 3.5279377
• Molar Refractivity: 107.7465 cm^3
• Polarizability: 40.748108 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -4.84
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6