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

• ChemBase ID: 758598
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C21H21N3O3/c1-14-22-18(13-20(25)23-14)15-6-9-24(10-7-15)21(26)17-8-11-27-19-5-3-2-4-16(19)12-17/h2-5,8,11-13,15H,6-7,9-10H2,1H3,(H,22,23,25)
• InChIKey: RWTJBMFPNJGJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9946177
• LogD (pH = 7.4): 2.99462
• Log P: 2.994631
• Molar Refractivity: 103.8281 cm^3
• Polarizability: 38.93517 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: 0.67
• LOG S: -2.42
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2