1-(2-methylpyridin-4-yl)-4-(oxolan-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 575989
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(c2cc(ncc2)C)CCN(CC2COCC2)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)CC1CCOC1
• InChI: InChI=1S/C16H25N3O/c1-14-11-16(3-5-17-14)19-7-2-6-18(8-9-19)12-15-4-10-20-13-15/h3,5,11,15H,2,4,6-10,12-13H2,1H3
• InChIKey: ZUPAMLROIQTGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-4-(oxolan-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-4-(oxolan-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(2-methyl-4-pyridinyl)-4-(tetrahydro-3-furanylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.78145
• LogD (pH = 7.4): -2.0691917
• Log P: 0.92084163
• Molar Refractivity: 82.4304 cm^3
• Polarizability: 31.507273 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -1.56
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3