(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-ol

• ChemBase ID: 528115
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-3-7-23-13(2)16(10-21-23)20(25)22-8-6-15(17(24)11-22)14-4-5-18-19(9-14)27-12-26-18/h4-5,9-10,15,17,24H,3,6-8,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QTRLMRZZZDAEHN-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6754189
• LogD (pH = 7.4): 1.6754621
• Log P: 1.6754627
• Molar Refractivity: 112.0925 cm^3
• Polarizability: 38.375412 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.46
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4