4-(pyridin-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

• ChemBase ID: 417137
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C1(c2cnccc2)(CCN(CC2Cc3c(OCC2)cccc3)CC1)O
• Canonical SMILES: OC1(CCN(CC1)CC1CCOc2c(C1)cccc2)c1cccnc1
• InChI: InChI=1S/C21H26N2O2/c24-21(19-5-3-10-22-15-19)8-11-23(12-9-21)16-17-7-13-25-20-6-2-1-4-18(20)14-17/h1-6,10,15,17,24H,7-9,11-14,16H2
• InChIKey: XXDGOXJTKYJDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 4-(pyridin-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• Synonyms: 4-pyridin-3-yl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7872925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.224227
• LogD (pH = 7.4): 0.22307162
• Log P: 2.1302702
• Molar Refractivity: 99.2295 cm^3
• Polarizability: 38.72883 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -2.44
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3