N-(1-{1-[4-(4-chlorophenyl)butanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 328271
• Molecular Formular: C23H31ClN4O2
• Molecular Mass: 430.97084
• Monoisotopic Mass: 430.21355393
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H31ClN4O2/c1-17(2)16-22(29)26-21-10-13-25-28(21)20-11-14-27(15-12-20)23(30)5-3-4-18-6-8-19(24)9-7-18/h6-10,13,17,20H,3-5,11-12,14-16H2,1-2H3,(H,26,29)
• InChIKey: VGIVOLQAHVVTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7413783
• LogD (pH = 7.4): 3.741452
• Log P: 3.7414532
• Molar Refractivity: 131.3052 cm^3
• Polarizability: 46.06137 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -7.19
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7