3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 617960
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3n[nH]c(c3C)C)CC2)O)c(ccs1)C
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H25N3O2S/c1-11-7-9-24-18(11)14-6-8-21(10-16(14)22)17(23)5-4-15-12(2)13(3)19-20-15/h7,9,14,16,22H,4-6,8,10H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: GCPFGTRPAXVSDK-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: (3S*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.287358
• LogD (pH = 7.4): 2.287594
• Log P: 2.287597
• Molar Refractivity: 97.0931 cm^3
• Polarizability: 36.517433 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.31
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4