2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 841899
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)CN2Cc3c(OC(C2)CCCC)cccc3)CC(O)CCC1
• Canonical SMILES: CCCCC1CN(CC(=O)N2CCCC(C2)O)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H30N2O3/c1-2-3-9-18-14-21(12-16-7-4-5-10-19(16)25-18)15-20(24)22-11-6-8-17(23)13-22/h4-5,7,10,17-18,23H,2-3,6,8-9,11-15H2,1H3
• InChIKey: JPBNFYNGIQDHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
• Synonyms: 1-[(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84873223
• LogD (pH = 7.4): 2.176387
• Log P: 2.3075364
• Molar Refractivity: 98.4434 cm^3
• Polarizability: 38.678703 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -2.62
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3