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

• ChemBase ID: 438631
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: N1(Cc2cc(OC(CC)C)ccc2)CCN(Cc2ncccc2)CCC1
• Canonical SMILES: CCC(Oc1cccc(c1)CN1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C22H31N3O/c1-3-19(2)26-22-10-6-8-20(16-22)17-24-12-7-13-25(15-14-24)18-21-9-4-5-11-23-21/h4-6,8-11,16,19H,3,7,12-15,17-18H2,1-2H3
• InChIKey: XPVBDMVVGSZXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(butan-2-yloxy)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-4-{[3-(sec-butoxy)phenyl]methyl}-1,4-diazepane
• Synonyms: 1-(3-sec-butoxybenzyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5957654
• LogD (pH = 7.4): 2.362123
• Log P: 3.5482285
• Molar Refractivity: 107.6043 cm^3
• Polarizability: 42.316704 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -2.01
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7