6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 683586
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(N1CCN(c2ncc(C#N)cc2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O2/c22-14-16-5-6-20(23-15-16)24-8-10-25(11-9-24)21(26)18-7-12-27-19-4-2-1-3-17(19)13-18/h1-6,15,18H,7-13H2
• InChIKey: AFTDRDNUVHISGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5784357
• LogD (pH = 7.4): 2.57887
• Log P: 2.5788755
• Molar Refractivity: 103.3151 cm^3
• Polarizability: 38.99703 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -4.33
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 2