3-{[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-4-ylmethyl)amino}propan-1-ol

• ChemBase ID: 696421
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: n1c(csc1CN(Cc1ccncc1)CCCO)c1ccccc1
• Canonical SMILES: OCCCN(Cc1ccncc1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N3OS/c23-12-4-11-22(13-16-7-9-20-10-8-16)14-19-21-18(15-24-19)17-5-2-1-3-6-17/h1-3,5-10,15,23H,4,11-14H2
• InChIKey: WXIWBPLFDWYRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-4-ylmethyl)amino}propan-1-ol
• IUPAC Traditional name: 3-{[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-4-ylmethyl)amino}propan-1-ol
• Synonyms: 3-[[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-4-ylmethyl)amino]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0915506
• LogD (pH = 7.4): 2.4238734
• Log P: 2.556336
• Molar Refractivity: 97.5137 cm^3
• Polarizability: 39.11667 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -1.83
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 8