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

• ChemBase ID: 816452
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(n(ncc1)C1CCN(CC1)C(COC)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COCC(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O4/c1-14(12-26-2)23-9-6-16(7-10-23)24-19(5-8-21-24)22-20(25)15-3-4-17-18(11-15)28-13-27-17/h3-5,8,11,14,16H,6-7,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: PXVRDACEXRQYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5447303
• LogD (pH = 7.4): 0.0931753
• Log P: 1.6019208
• Molar Refractivity: 116.4285 cm^3
• Polarizability: 40.22505 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.22
• LOG S: -3.36
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5