1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 524221
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C16H25N3O2S/c1-13-17-14(10-22-13)9-15(20)19-8-4-5-16(21,12-19)11-18-6-2-3-7-18/h10,21H,2-9,11-12H2,1H3
• InChIKey: FBBMGDWVQXAYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.793154
• LogD (pH = 7.4): -1.38146
• Log P: 0.5427847
• Molar Refractivity: 87.2115 cm^3
• Polarizability: 33.88433 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.28
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4