N-(1-methanesulfonylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 748560
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-24(21,22)19-9-6-15(7-10-19)18-17(20)14-8-11-23-16-5-3-2-4-13(16)12-14/h2-5,14-15H,6-12H2,1H3,(H,18,20)
• InChIKey: ASLQNAPXFJCHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 91.3149 cm^3
• Polarizability: 36.35993 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.170389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1328173
• LogD (pH = 7.4): 0.13281761
• Log P: 0.13281763

供应商提供(Chembridge)

• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.98