7-(3-chlorophenyl)-4-(piperidin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 484398
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC1CNCCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC1CCCNC1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-5-1-4-16(10-19)17-9-18-14-24(13-15-3-2-6-23-12-15)7-8-26-21(18)20(25)11-17/h1,4-5,9-11,15,23,25H,2-3,6-8,12-14H2
• InChIKey: DLKJGKDHTHCJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.575314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.857281
• LogD (pH = 7.4): 0.87348235
• Log P: 2.7715952
• Molar Refractivity: 105.8924 cm^3
• Polarizability: 42.594135 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -3.81
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3