(3S,4R)-1-(1-benzyl-1H-pyrazole-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 835120
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)cn(nc1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-15-8-10-27-20(15)18-7-9-23(14-19(18)25)21(26)17-11-22-24(13-17)12-16-5-3-2-4-6-16/h2-6,8,10-11,13,18-19,25H,7,9,12,14H2,1H3/t18-,19-/m1/s1
• InChIKey: QDKBDNVYKCGOGZ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-benzyl-1H-pyrazole-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(1-benzylpyrazole-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1241019
• LogD (pH = 7.4): 3.1241133
• Log P: 3.1241136
• Molar Refractivity: 118.5022 cm^3
• Polarizability: 40.43722 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.36
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4