N-{1-[1-(2-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 793032
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(O)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C19H24N4O4/c1-13(24)11-22-8-5-15(6-9-22)23-18(4-7-20-23)21-19(25)14-2-3-16-17(10-14)27-12-26-16/h2-4,7,10,13,15,24H,5-6,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: KLIUABZUYBBLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(2-hydroxypropyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(2-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.109479
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1670268
• LogD (pH = 7.4): -0.51481897
• Log P: 0.9587943
• Molar Refractivity: 111.6773 cm^3
• Polarizability: 38.32 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.33
• LOG S: -3.05
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5