6-[1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 751131
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C21H21N3O3/c1-14-22-18(12-20(25)23-14)17-6-4-9-24(13-17)21(26)16-8-10-27-19-7-3-2-5-15(19)11-16/h2-3,5,7-8,10-12,17H,4,6,9,13H2,1H3,(H,22,23,25)
• InChIKey: VDYSUHFBFUOBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(1-benzoxepin-4-ylcarbonyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.140558
• LogD (pH = 7.4): 3.1405597
• Log P: 3.1405706
• Molar Refractivity: 103.6741 cm^3
• Polarizability: 38.935047 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.44
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2