N-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase ID: 722628
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(n(ncc1)C1CCN(Cc2sc3c(c2)cccc3)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H22N4OS/c1-14(24)21-19-6-9-20-23(19)16-7-10-22(11-8-16)13-17-12-15-4-2-3-5-18(15)25-17/h2-6,9,12,16H,7-8,10-11,13H2,1H3,(H,21,24)
• InChIKey: SPOBZDDCSDNDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC Traditional name: N-{2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• Synonyms: N-{1-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68774414
• LogD (pH = 7.4): 0.92789555
• Log P: 2.4878507
• Molar Refractivity: 112.2656 cm^3
• Polarizability: 39.542385 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.85
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4