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

• ChemBase ID: 819243
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: NCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N5O4/c19-10-17(24)22-7-4-13(5-8-22)23-16(3-6-20-23)21-18(25)12-1-2-14-15(9-12)27-11-26-14/h1-3,6,9,13H,4-5,7-8,10-11,19H2,(H,21,25)
• InChIKey: FKDIAEKWLSWLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112349
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9529123
• LogD (pH = 7.4): -1.2687603
• Log P: -0.46491423
• Molar Refractivity: 108.5971 cm^3
• Polarizability: 37.176414 Å^3
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.09
• LOG S: -3.14
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 4