N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-benzoxepine-4-carboxamide

• ChemBase ID: 722715
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(c2ncccn2)CC(NC(=O)C2=Cc3c(OC=C2)cccc3)CCC1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H20N4O2/c25-19(16-8-12-26-18-7-2-1-5-15(18)13-16)23-17-6-3-11-24(14-17)20-21-9-4-10-22-20/h1-2,4-5,7-10,12-13,17H,3,6,11,14H2,(H,23,25)
• InChIKey: ATXSTUHPBQVWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-benzoxepine-4-carboxamide
• Synonyms: N-[1-(2-pyrimidinyl)-3-piperidinyl]-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.457578
• LogD (pH = 7.4): 2.4597225
• Log P: 2.45975
• Molar Refractivity: 101.2997 cm^3
• Polarizability: 37.70231 Å^3
• Polar Surface Area: 67.35 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: 2.29
• LOG S: -3.7
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3