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

• ChemBase ID: 397262
• Molecular Formular: C22H21N5O4
• Molecular Mass: 419.43324
• Monoisotopic Mass: 419.15935418
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H21N5O4/c28-21(15-4-5-18-19(13-15)31-14-30-18)25-20-6-10-24-27(20)16-7-11-26(12-8-16)22(29)17-3-1-2-9-23-17/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,25,28)
• InChIKey: PEWMPSATIUZOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.481482
• LogD (pH = 7.4): 1.4815661
• Log P: 1.481568
• Molar Refractivity: 123.379 cm^3
• Polarizability: 42.27928 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.19
• LOG S: -5.21
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4