1-(1H-pyrrole-2-carbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase ID: 555956
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N1CCN(CC2Cc3c(OCC2)cccc3)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c24-20(18-5-3-8-21-18)23-11-9-22(10-12-23)15-16-7-13-25-19-6-2-1-4-17(19)14-16/h1-6,8,16,21H,7,9-15H2
• InChIKey: CDRWKLMPUSLKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrole-2-carbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-(1H-pyrrole-2-carbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• Synonyms: 1-(1H-pyrrol-2-ylcarbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13847965
• LogD (pH = 7.4): 1.8407807
• Log P: 2.3097148
• Molar Refractivity: 98.788 cm^3
• Polarizability: 37.709503 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.77
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3