1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 585734
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: n1c(scc1)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1nccs1)C
• InChI: InChI=1S/C21H31N3O3S/c1-23(15-21-22-8-11-28-21)13-17-6-7-19(26-2)20(12-17)27-16-18(25)14-24-9-4-3-5-10-24/h6-8,11-12,18,25H,3-5,9-10,13-16H2,1-2H3
• InChIKey: KSTJAIDYOBHNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7848881
• LogD (pH = 7.4): 0.9153902
• Log P: 2.294408
• Molar Refractivity: 112.7987 cm^3
• Polarizability: 44.092796 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -2.08
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 9