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

• ChemBase ID: 513576
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(nn(cc1)CC)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O4/c1-2-21-8-6-14(19-21)18(23)20-7-5-13(15(22)10-20)12-3-4-16-17(9-12)25-11-24-16/h3-4,6,8-9,13,15,22H,2,5,7,10-11H2,1H3/t13-,15+/m0/s1
• InChIKey: OJBNFVFOOUSNTO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3392282
• LogD (pH = 7.4): 1.3392293
• Log P: 1.3392293
• Molar Refractivity: 102.0468 cm^3
• Polarizability: 34.788982 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -2.79
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3