6-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 494263
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: n1(nccc1)CCC1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C16H28N4O2/c21-16(12-17-6-11-22-14-16)13-19-8-2-15(3-9-19)4-10-20-7-1-5-18-20/h1,5,7,15,17,21H,2-4,6,8-14H2
• InChIKey: SQADHCZCRFJWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.5595 cm^3
• Polarizability: 33.90755 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.294467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.2869573
• LogD (pH = 7.4): -2.6845033
• Log P: -0.034342412

供应商提供(Chembridge)

• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.35
• LOG S: -0.52