1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 699043
• Molecular Formular: C19H21F2N3O2
• Molecular Mass: 361.3857464
• Monoisotopic Mass: 361.16018337
• SMILES: C1(Oc2c(O1)ccc(c2)CN1CCN(Cc2ccncc2)CCC1)(F)F
• Canonical SMILES: FC1(F)Oc2c(O1)ccc(c2)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H21F2N3O2/c20-19(21)25-17-3-2-16(12-18(17)26-19)14-24-9-1-8-23(10-11-24)13-15-4-6-22-7-5-15/h2-7,12H,1,8-11,13-14H2
• InChIKey: QDVRYHNHVXVPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.30261517
• LogD (pH = 7.4): 2.060579
• Log P: 3.3445005
• Molar Refractivity: 91.8087 cm^3
• Polarizability: 36.12885 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -1.88
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4