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

• ChemBase ID: 570816
• Molecular Formular: C23H29FN4O
• Molecular Mass: 396.5009632
• Monoisotopic Mass: 396.23253979
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccc(F)cc1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O/c24-20-9-7-18(8-10-20)4-3-15-27-16-12-21(13-17-27)28-22(11-14-25-28)26-23(29)19-5-1-2-6-19/h3-4,7-11,14,19,21H,1-2,5-6,12-13,15-17H2,(H,26,29)/b4-3+
• InChIKey: LGBDOJUQMPUVOS-ONEGZZNKSA-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)cyclopentanecarboxamide
• IUPAC Traditional name: N-(2-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• Synonyms: N-(1-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3446805
• LogD (pH = 7.4): 3.1165245
• Log P: 3.9009376
• Molar Refractivity: 126.2776 cm^3
• Polarizability: 43.182323 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -6.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6