N-phenyl-4-[4-(1H-pyrazol-4-yl)butanamido]piperidine-1-carboxamide

• ChemBase ID: 471017
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(N1CCC(NC(=O)CCCc2c[nH]nc2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)Nc1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H25N5O2/c25-18(8-4-5-15-13-20-21-14-15)22-17-9-11-24(12-10-17)19(26)23-16-6-2-1-3-7-16/h1-3,6-7,13-14,17H,4-5,8-12H2,(H,20,21)(H,22,25)(H,23,26)
• InChIKey: IBBGKAGYHVXQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-4-[4-(1H-pyrazol-4-yl)butanamido]piperidine-1-carboxamide
• IUPAC Traditional name: N-phenyl-4-[4-(1H-pyrazol-4-yl)butanamido]piperidine-1-carboxamide
• Synonyms: N-phenyl-4-{[4-(1H-pyrazol-4-yl)butanoyl]amino}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.368184
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3823044
• LogD (pH = 7.4): 1.382446
• Log P: 1.3824483
• Molar Refractivity: 101.828 cm^3
• Polarizability: 37.966812 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.85
• LOG S: -2.52
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6