4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-ol

• ChemBase ID: 662769
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-16-6-7-20(23-15-16)22(26)9-11-24(12-10-22)21(25)18-8-13-27-19-5-3-2-4-17(19)14-18/h2-7,15,18,26H,8-14H2,1H3
• InChIKey: ORVMFQFMLPEYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-ol
• Synonyms: 4-(5-methylpyridin-2-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3975935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1370647
• LogD (pH = 7.4): 2.2539217
• Log P: 2.255655
• Molar Refractivity: 103.6271 cm^3
• Polarizability: 40.24409 Å^3
• Polar Surface Area: 62.66 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: 2.34
• LOG S: -3.87
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2