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

• ChemBase ID: 678030
• Molecular Formular: C25H25FN4O3
• Molecular Mass: 448.4894032
• Monoisotopic Mass: 448.1910689
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccc(F)cc1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25FN4O3/c26-20-6-3-18(4-7-20)2-1-13-29-14-10-21(11-15-29)30-24(9-12-27-30)28-25(31)19-5-8-22-23(16-19)33-17-32-22/h1-9,12,16,21H,10-11,13-15,17H2,(H,28,31)/b2-1+
• InChIKey: ATWZAPKDYFSORR-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1123495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1540351
• LogD (pH = 7.4): 2.9258265
• Log P: 3.709412
• Molar Refractivity: 136.1138 cm^3
• Polarizability: 46.75501 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.39
• LOG S: -5.76
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6