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

• ChemBase ID: 652119
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C18H23N3O2S/c1-19-18-20-15(12-24-18)17(23)21-9-7-14(8-10-21)16(22)11-13-5-3-2-4-6-13/h2-6,12,14,16,22H,7-11H2,1H3,(H,19,20)
• InChIKey: IYSFMVIYMUYEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.816485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3244634
• LogD (pH = 7.4): 2.324471
• Log P: 2.3244712
• Molar Refractivity: 97.0134 cm^3
• Polarizability: 36.239803 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -2.15
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5