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

• ChemBase ID: 313565
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O4/c1-11(2)14-8-15(21-20-14)19(24)22-6-5-13(16(23)9-22)12-3-4-17-18(7-12)26-10-25-17/h3-4,7-8,11,13,16,23H,5-6,9-10H2,1-2H3,(H,20,21)/t13-,16+/m0/s1
• InChIKey: RPZRUGVYSRWNBZ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.720447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7676623
• LogD (pH = 7.4): 1.7657664
• Log P: 1.7677884
• Molar Refractivity: 96.1246 cm^3
• Polarizability: 36.619225 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -3.34
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3