N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 485874
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H24N4O2S/c1-16(27)20-13-17(15-29-20)14-25-11-8-19(9-12-25)26-21(7-10-23-26)24-22(28)18-5-3-2-4-6-18/h2-7,10,13,15,19H,8-9,11-12,14H2,1H3,(H,24,28)
• InChIKey: GTGVLFMEVWFCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1556804
• LogD (pH = 7.4): 2.6123135
• Log P: 2.8040898
• Molar Refractivity: 127.1046 cm^3
• Polarizability: 43.512455 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -5.06
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6