(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 854770
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)24-15(4)18(14(3)22-24)10-23-8-7-17(19(25)11-23)16-5-6-20-21(9-16)27-12-26-20/h5-6,9,13,17,19,25H,7-8,10-12H2,1-4H3/t17-,19+/m0/s1
• InChIKey: APXOCWMWBCPSOG-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39044785
• LogD (pH = 7.4): 1.3805323
• Log P: 2.34429
• Molar Refractivity: 116.2497 cm^3
• Polarizability: 40.54748 Å^3
• Polar Surface Area: 59.75 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: 2.43
• LOG S: -2.98
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4