N-(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 352444
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccc(cc1)OC)NC(=O)C1CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H28N4O2/c1-28-20-8-4-17(5-9-20)3-2-14-25-15-11-19(12-16-25)26-21(10-13-23-26)24-22(27)18-6-7-18/h2-5,8-10,13,18-19H,6-7,11-12,14-16H2,1H3,(H,24,27)/b3-2+
• InChIKey: DPEKWOJABLMOJQ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09385645
• LogD (pH = 7.4): 1.8678854
• Log P: 2.7114272
• Molar Refractivity: 123.3224 cm^3
• Polarizability: 42.36475 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -5.45
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6