1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 616870
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)Oc2c(N(C1)C)cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-15-7-8-19(22-13-15)21(26)9-11-24(12-10-21)20(25)18-14-23(2)16-5-3-4-6-17(16)27-18/h3-8,13,18,26H,9-12,14H2,1-2H3
• InChIKey: UGEFKGWKIWISII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.364779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6117387
• LogD (pH = 7.4): 1.7286097
• Log P: 1.7303433
• Molar Refractivity: 103.1651 cm^3
• Polarizability: 39.549816 Å^3
• Polar Surface Area: 65.9 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: 0.99
• LOG S: -2.73
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 2