1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 459113
• Molecular Formular: C29H29FN4O2
• Molecular Mass: 484.5645632
• Monoisotopic Mass: 484.22745441
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CN2Cc3c(OC(C2)c2ccccc2)cccc3)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C29H29FN4O2/c30-23-10-11-24-25(16-23)32-29(31-24)21-12-14-34(15-13-21)28(35)19-33-17-22-8-4-5-9-26(22)36-27(18-33)20-6-2-1-3-7-20/h1-11,16,21,27H,12-15,17-19H2,(H,31,32)
• InChIKey: XUDNWYYWRRHJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• Synonyms: 4-{2-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4179347
• LogD (pH = 7.4): 4.102358
• Log P: 4.3098063
• Molar Refractivity: 136.4417 cm^3
• Polarizability: 53.845165 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.93
• LOG S: -6.62
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4