1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 511618
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(c(OC2CCCC2)cccc1)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)CN1CCCN(CC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H31N3O/c1-4-12-23(27-22-10-2-3-11-22)20(8-1)18-25-14-7-15-26(17-16-25)19-21-9-5-6-13-24-21/h1,4-6,8-9,12-13,22H,2-3,7,10-11,14-19H2
• InChIKey: XTWLYIJPXIDFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[2-(cyclopentyloxy)benzyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83621824
• LogD (pH = 7.4): 2.62941
• Log P: 3.6070251
• Molar Refractivity: 110.3261 cm^3
• Polarizability: 43.42474 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -2.18
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6