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

• ChemBase ID: 496689
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(CC(COc2c(cc(CNC3CCCC3)cc2)OC)O)CCCC1
• Canonical SMILES: COc1cc(CNC2CCCC2)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C20H32N2O3/c1-24-20-12-16(13-21-17-6-2-3-7-17)8-9-19(20)25-15-18(23)14-22-10-4-5-11-22/h8-9,12,17-18,21,23H,2-7,10-11,13-15H2,1H3
• InChIKey: PQXKHHHKRUABOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9546754
• LogD (pH = 7.4): -1.4321755
• Log P: 2.365061
• Molar Refractivity: 100.1682 cm^3
• Polarizability: 39.6749 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: 2.56
• LOG S: -2.23
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8