N-(1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 480921
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C22H30N4O3/c1-15-11-17(12-16(2)21(15)27)13-25-8-4-19(5-9-25)26-20(3-7-23-26)24-22(28)18-6-10-29-14-18/h3,7,11-12,18-19,27H,4-6,8-10,13-14H2,1-2H3,(H,24,28)
• InChIKey: DLFFDJIEQWGJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• Synonyms: N-{1-[1-(4-hydroxy-3,5-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.61686695
• LogD (pH = 7.4): 1.1142826
• Log P: 2.1643372
• Molar Refractivity: 125.2004 cm^3
• Polarizability: 43.00668 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.71
• LOG S: -4.64
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5