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

• ChemBase ID: 691391
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccc(cc1)OC)NC(=O)C1COCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C23H30N4O3/c1-29-21-6-4-18(5-7-21)3-2-13-26-14-9-20(10-15-26)27-22(8-12-24-27)25-23(28)19-11-16-30-17-19/h2-8,12,19-20H,9-11,13-17H2,1H3,(H,25,28)/b3-2+
• InChIKey: RLCBFPICNDFKLA-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)oxolane-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• Synonyms: N-(1-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5535486
• LogD (pH = 7.4): 1.2204794
• Log P: 2.0639756
• Molar Refractivity: 129.9189 cm^3
• Polarizability: 44.90038 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -4.67
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6