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

• ChemBase ID: 325653
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C22H31N5O2/c1-16(2)14-21(28)24-20-8-11-23-27(20)18-9-12-26(13-10-18)22(29)17-6-5-7-19(15-17)25(3)4/h5-8,11,15-16,18H,9-10,12-14H2,1-4H3,(H,24,28)
• InChIKey: KBOCEPXNSCCVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.368773
• LogD (pH = 7.4): 2.3760557
• Log P: 2.3761497
• Molar Refractivity: 127.6756 cm^3
• Polarizability: 43.274178 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.5198145
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.09
• LOG S: -6.7
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1