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

• ChemBase ID: 762460
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H17N3O4/c20-13-8-19(16(21)12-3-5-17-18-12)6-4-11(13)10-1-2-14-15(7-10)23-9-22-14/h1-3,5,7,11,13,20H,4,6,8-9H2,(H,17,18)/t11-,13+/m0/s1
• InChIKey: HAOIQYULIAYMRL-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.310782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8587368
• LogD (pH = 7.4): 0.8582163
• Log P: 0.85874534
• Molar Refractivity: 82.0822 cm^3
• Polarizability: 31.205006 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.64
• LOG S: -2.26
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 2