6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 423365
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C1(CN2CCC(Oc3cnccc3)CC2)(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C16H25N3O3/c20-16(11-18-6-9-21-13-16)12-19-7-3-14(4-8-19)22-15-2-1-5-17-10-15/h1-2,5,10,14,18,20H,3-4,6-9,11-13H2
• InChIKey: JHUDQUBQCDNQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• Synonyms: 6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292943
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.503593
• LogD (pH = 7.4): -2.8017519
• Log P: -0.66476184
• Molar Refractivity: 83.4664 cm^3
• Polarizability: 33.278675 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.58
• LOG S: 0.08
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 4