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

• ChemBase ID: 648848
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC1CCNCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC1CCNCC1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-3-1-2-16(11-19)17-10-18-14-24(13-15-4-6-23-7-5-15)8-9-26-21(18)20(25)12-17/h1-3,10-12,15,23,25H,4-9,13-14H2
• InChIKey: YNRYEXLSGBWLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.436728
• LogD (pH = 7.4): -0.1257384
• Log P: 2.7472847
• Molar Refractivity: 105.9912 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: 3.44
• LOG S: -3.85
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3