N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 525393
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C(=O)(NC1CCN(Cc2cc(O)ccc2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c26-21-6-3-4-17(14-21)16-25-11-8-20(9-12-25)24-23(27)19-10-13-28-22-7-2-1-5-18(22)15-19/h1-7,14,19-20,26H,8-13,15-16H2,(H,24,27)
• InChIKey: QGIFYEZIVWGQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[1-(3-hydroxybenzyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.437573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40527096
• LogD (pH = 7.4): 2.1589084
• Log P: 2.6499648
• Molar Refractivity: 110.0362 cm^3
• Polarizability: 42.734097 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -3.62
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4