N-benzyl-N-methyl-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase ID: 576841
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1[nH]nc(c1)c1cscc1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4OS/c1-24(13-16-6-3-2-4-7-16)18-8-5-10-25(14-18)21(26)20-12-19(22-23-20)17-9-11-27-15-17/h2-4,6-7,9,11-12,15,18H,5,8,10,13-14H2,1H3,(H,22,23)
• InChIKey: DWTGHQVGDZYXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• Synonyms: N-benzyl-N-methyl-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.360997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46404812
• LogD (pH = 7.4): 2.1508372
• Log P: 3.135474
• Molar Refractivity: 110.2076 cm^3
• Polarizability: 42.87214 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.06
• LOG S: -4.45
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5