3-phenoxy-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 518329
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)CCOc2ccccc2)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCOc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-20(9-16-25-19-5-2-1-3-6-19)23-13-4-12-22(14-15-23)17-18-7-10-21-11-8-18/h1-3,5-8,10-11H,4,9,12-17H2
• InChIKey: ZKQRWVOFNQZIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxy-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-phenoxy-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-(3-phenoxypropanoyl)-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4546885
• LogD (pH = 7.4): 1.2029095
• Log P: 1.5848601
• Molar Refractivity: 98.292 cm^3
• Polarizability: 38.279755 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -2.02
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6