4-[1-(propan-2-yl)piperidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 861012
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)24-8-5-20(6-9-24)25-10-11-27-22-19(15-25)12-18(13-21(22)26)17-4-3-7-23-14-17/h3-4,7,12-14,16,20,26H,5-6,8-11,15H2,1-2H3
• InChIKey: ZPDLSPNIIQDGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(propan-2-yl)piperidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(1-isopropylpiperidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(1-isopropylpiperidin-4-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.291373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.709766
• LogD (pH = 7.4): 0.3108182
• Log P: 1.8414737
• Molar Refractivity: 108.6736 cm^3
• Polarizability: 43.543537 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -3.08
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3