1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 655549
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(c(OC2CCCC2)cccc1)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H31N3O/c1-4-11-23(27-22-9-2-3-10-22)21(8-1)19-26-14-6-13-25(15-16-26)18-20-7-5-12-24-17-20/h1,4-5,7-8,11-12,17,22H,2-3,6,9-10,13-16,18-19H2
• InChIKey: OGKIBWFLIVXIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[2-(cyclopentyloxy)benzyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49060497
• LogD (pH = 7.4): 2.2610064
• Log P: 3.5255532
• Molar Refractivity: 110.8483 cm^3
• Polarizability: 43.42387 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