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

• ChemBase ID: 855104
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c26-22(16-20-7-6-19-4-1-2-5-21(19)20)25-13-3-12-24(14-15-25)17-18-8-10-23-11-9-18/h1-2,4-5,8-11,20H,3,6-7,12-17H2
• InChIKey: LZJDPPVOPUBENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40701783
• LogD (pH = 7.4): 2.064616
• Log P: 2.4465668
• Molar Refractivity: 104.741 cm^3
• Polarizability: 40.49165 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -2.75
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4