1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 482186
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(N2Cc3c(OCC2)cccc3)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O2/c23-15-5-3-9-21(13-15)17-7-8-19-18(20-17)22-10-11-24-16-6-2-1-4-14(16)12-22/h1-2,4,6-8,15,23H,3,5,9-13H2
• InChIKey: PZWVFOFXHKJUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)pyrimidin-4-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5959002
• LogD (pH = 7.4): 2.6104403
• Log P: 2.7098062
• Molar Refractivity: 94.4493 cm^3
• Polarizability: 34.979694 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.14
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2