1-(azocan-1-yl)-3-(2-methoxy-4-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 866158
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: C1(CC1)(NCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(CNC2(CC2)c2ccccc2)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C27H38N2O3/c1-31-26-18-22(19-28-27(14-15-27)23-10-6-5-7-11-23)12-13-25(26)32-21-24(30)20-29-16-8-3-2-4-9-17-29/h5-7,10-13,18,24,28,30H,2-4,8-9,14-17,19-21H2,1H3
• InChIKey: NALDOMRMMYZMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(2-methoxy-4-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(2-methoxy-4-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(2-methoxy-4-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7814121
• LogD (pH = 7.4): 1.2113237
• Log P: 4.4578714
• Molar Refractivity: 129.2714 cm^3
• Polarizability: 51.12594 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.26
• LOG S: -4.02
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9