1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-yl)piperazine

• ChemBase ID: 361612
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCN(c2ccncc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-25-18-4-2-3-15-13-16(14-26-19(15)18)20(24)23-11-9-22(10-12-23)17-5-7-21-8-6-17/h2-8,16H,9-14H2,1H3
• InChIKey: OIWXUSSTUGFNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-yl)piperazine
• Synonyms: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-(4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.69905853
• LogD (pH = 7.4): 0.8473671
• Log P: 1.6819893
• Molar Refractivity: 98.9882 cm^3
• Polarizability: 37.841877 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.26
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3