N-(1-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 779986
• Molecular Formular: C20H27ClN4O2
• Molecular Mass: 390.90698
• Monoisotopic Mass: 390.1822538
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)Cl)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C20H27ClN4O2/c1-14(2)11-20(27)23-19-5-8-22-25(19)16-6-9-24(10-7-16)13-15-3-4-18(26)17(21)12-15/h3-5,8,12,14,16,26H,6-7,9-11,13H2,1-2H3,(H,23,27)
• InChIKey: QHKOMOPWYCVKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.116232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1173902
• LogD (pH = 7.4): 2.6799102
• Log P: 2.727601
• Molar Refractivity: 119.7036 cm^3
• Polarizability: 41.40095 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.0
• LOG S: -5.25
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5