1-{[4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol

• ChemBase ID: 704687
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c12CN(Cc3cocc3)CCOc1ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cocc1
• InChI: InChI=1S/C20H26N2O3/c23-19-3-6-21(7-4-19)12-16-1-2-20-18(11-16)14-22(8-10-25-20)13-17-5-9-24-15-17/h1-2,5,9,11,15,19,23H,3-4,6-8,10,12-14H2
• InChIKey: OKTXQYAQYDNFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[4-(3-furylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1194937
• LogD (pH = 7.4): 0.78549314
• Log P: 1.7096214
• Molar Refractivity: 98.4879 cm^3
• Polarizability: 38.080585 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -1.36
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 4