1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase ID: 513351
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(c2c(CN3CCC(N4CCCCC4)(C(=O)N)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1c[nH]nc1c1cc2c(o1)cccc2)N1CCCCC1
• InChI: InChI=1S/C23H29N5O2/c24-22(29)23(28-10-4-1-5-11-28)8-12-27(13-9-23)16-18-15-25-26-21(18)20-14-17-6-2-3-7-19(17)30-20/h2-3,6-7,14-15H,1,4-5,8-13,16H2,(H2,24,29)(H,25,26)
• InChIKey: BJKCZXJBBZUSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• Synonyms: 1'-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidine-4'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2779925
• LogD (pH = 7.4): 0.38111845
• Log P: 2.1073868
• Molar Refractivity: 117.3106 cm^3
• Polarizability: 47.406605 Å^3
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.71
• LOG S: -1.59
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 5