6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 742847
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H30N4O2/c26-21(14-22-8-11-27-16-21)15-25-9-6-18(7-10-25)20-13-19(23-24-20)12-17-4-2-1-3-5-17/h1-5,13,18,22,26H,6-12,14-16H2,(H,23,24)
• InChIKey: WXXAYDDGAKJFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-{[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• Synonyms: 6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.28227
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7770808
• LogD (pH = 7.4): -1.075862
• Log P: 1.2838299
• Molar Refractivity: 107.38 cm^3
• Polarizability: 41.575413 Å^3
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.62
• LOG S: -2.06
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 5