N-[1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase ID: 821173
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C22H30N4O4/c27-11-13-30-20-3-1-2-17(14-20)15-25-9-5-19(6-10-25)26-21(4-8-23-26)24-22(28)18-7-12-29-16-18/h1-4,8,14,18-19,27H,5-7,9-13,15-16H2,(H,24,28)
• InChIKey: LBNKBDGSAOGYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376052
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9873397
• LogD (pH = 7.4): -0.21802722
• Log P: 0.7639578
• Molar Refractivity: 125.8926 cm^3
• Polarizability: 43.864803 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.53
• LOG S: -3.72
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 8