6-({4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 683429
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: C1(CN2CCN(CCc3ncccc3)CC2)(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C17H28N4O2/c22-17(13-18-6-12-23-15-17)14-21-10-8-20(9-11-21)7-4-16-3-1-2-5-19-16/h1-3,5,18,22H,4,6-15H2
• InChIKey: DRIPUGIVCLQEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-({4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol
• Synonyms: 6-{[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292514
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.673807
• LogD (pH = 7.4): -2.6792424
• Log P: -0.42689574
• Molar Refractivity: 90.3221 cm^3
• Polarizability: 35.884674 Å^3
• Polar Surface Area: 60.86 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: -1.03
• LOG S: 0.49
• Polar Surface Area: 60.86 Å^2
• Rotatable Bonds: 5