4-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol

• ChemBase ID: 450878
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)Cc2cc(C3(CCN(CC3)C)O)ccc2OCC1
• Canonical SMILES: CN1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C27H32N2O4/c1-26(2,31)10-9-20-5-4-6-21(17-20)25(30)29-15-16-33-24-8-7-23(18-22(24)19-29)27(32)11-13-28(3)14-12-27/h4-8,17-18,31-32H,11-16,19H2,1-3H3
• InChIKey: JIOUDUQIPAXBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• Synonyms: 4-{4-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.527634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56999165
• LogD (pH = 7.4): 1.1906226
• Log P: 2.2533863
• Molar Refractivity: 127.698 cm^3
• Polarizability: 49.400513 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -5.78
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4