1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 696803
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H25N3O/c1-16-15-22-10-9-20(16)23-11-4-12-24(14-13-23)21(25)19-8-7-17-5-2-3-6-18(17)19/h2-3,5-6,9-10,15,19H,4,7-8,11-14H2,1H3
• InChIKey: NWQPTBBBIBMVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9535681
• LogD (pH = 7.4): 2.0137665
• Log P: 2.9380338
• Molar Refractivity: 101.093 cm^3
• Polarizability: 38.25056 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -4.28
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2