1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-3-phenylpropan-1-ol

• ChemBase ID: 316548
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C19H25N3O2S/c1-20-19-21-16(13-25-19)18(24)22-11-9-15(10-12-22)17(23)8-7-14-5-3-2-4-6-14/h2-6,13,15,17,23H,7-12H2,1H3,(H,20,21)
• InChIKey: IFBCSAVQYWBOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-3-phenylpropan-1-ol
• Synonyms: 1-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.769032
• LogD (pH = 7.4): 2.7690399
• Log P: 2.7690399
• Molar Refractivity: 101.6144 cm^3
• Polarizability: 38.078064 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -2.7
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6