1-(2,3-dihydro-1H-inden-2-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 678359
• Molecular Formular: C20H25N3
• Molecular Mass: 307.4326
• Monoisotopic Mass: 307.20484782
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3/c1-2-7-18-15-20(14-17(18)6-1)23-11-5-10-22(12-13-23)16-19-8-3-4-9-21-19/h1-4,6-9,20H,5,10-16H2
• InChIKey: GZLUJKXINXGDFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6166886
• LogD (pH = 7.4): 0.70264417
• Log P: 2.7983112
• Molar Refractivity: 95.1845 cm^3
• Polarizability: 37.08739 Å^3
• Polar Surface Area: 19.37 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: 2.45
• LOG S: -1.23
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3