1-{4-[(cyclooctylamino)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 685863
• Molecular Formular: C23H38N2O3
• Molecular Mass: 390.55942
• Monoisotopic Mass: 390.28824309
• SMILES: N1(CC(COc2c(cc(CNC3CCCCCCC3)cc2)OC)O)CCCC1
• Canonical SMILES: COc1cc(CNC2CCCCCCC2)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C23H38N2O3/c1-27-23-15-19(16-24-20-9-5-3-2-4-6-10-20)11-12-22(23)28-18-21(26)17-25-13-7-8-14-25/h11-12,15,20-21,24,26H,2-10,13-14,16-18H2,1H3
• InChIKey: AVIQNLZGNWECIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(cyclooctylamino)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{4-[(cyclooctylamino)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-{4-[(cyclooctylamino)methyl]-2-methoxyphenoxy}-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6320105
• LogD (pH = 7.4): -0.23602194
• Log P: 3.698767
• Molar Refractivity: 113.9712 cm^3
• Polarizability: 45.20422 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.24
• LOG S: -3.09
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8