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

• ChemBase ID: 362067
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: c12CN(Cc3cc(c(cc3C)C)C)CCOc1ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H34N2O2/c1-18-12-20(3)22(13-19(18)2)16-27-10-11-29-25-5-4-21(14-23(25)17-27)15-26-8-6-24(28)7-9-26/h4-5,12-14,24,28H,6-11,15-17H2,1-3H3
• InChIKey: UANUOONSEJWLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[(2,4,5-trimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({4-[(2,4,5-trimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• Synonyms: 1-{[4-(2,4,5-trimethylbenzyl)-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): -0.6122739
• LogD (pH = 7.4): 2.7799032
• Log P: 4.10964
• Molar Refractivity: 121.0981 cm^3
• Polarizability: 46.539787 Å^3
• Polar Surface Area: 35.94 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: 4.07
• LOG S: -3.54
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4