4-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol

• ChemBase ID: 561099
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: c12cc(C3(CCN(CC3)C)O)ccc1OCCN(C2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)C
• InChI: InChI=1S/C25H32N2O3/c1-26-14-11-25(28,12-15-26)22-7-10-24-21(18-22)19-27(16-17-30-24)13-3-4-20-5-8-23(29-2)9-6-20/h3-10,18,28H,11-17,19H2,1-2H3/b4-3+
• InChIKey: BFXMHAZNAQRPSP-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• Synonyms: 4-{4-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4869505
• LogD (pH = 7.4): 1.7031443
• Log P: 2.945389
• Molar Refractivity: 122.6459 cm^3
• Polarizability: 47.26712 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -3.68
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4