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

• ChemBase ID: 392464
• Molecular Formular: C23H29ClN2O2
• Molecular Mass: 400.94156
• Monoisotopic Mass: 400.19175586
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C1CCN(CC1)C(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H29ClN2O2/c1-16(2)25-8-6-21(7-9-25)26-10-11-28-23-19(15-26)12-18(14-22(23)27)17-4-3-5-20(24)13-17/h3-5,12-14,16,21,27H,6-11,15H2,1-2H3
• InChIKey: BRKSGXYVBBMFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.110375464
• LogD (pH = 7.4): 2.1261475
• Log P: 3.6877675
• Molar Refractivity: 115.6353 cm^3
• Polarizability: 46.284092 Å^3
• Polar Surface Area: 35.94 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: 4.44
• LOG S: -4.91
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3