2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 341737
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c1-17-16-23-10-9-21(17)24-11-4-12-25(14-13-24)22(26)15-19-8-7-18-5-2-3-6-20(18)19/h2-3,5-6,9-10,16,19H,4,7-8,11-15H2,1H3
• InChIKey: XYSPNGYJTOABSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1421692
• LogD (pH = 7.4): 2.202368
• Log P: 3.1266353
• Molar Refractivity: 105.6681 cm^3
• Polarizability: 40.0192 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.84
• LOG S: -4.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3