1-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 557130
• Molecular Formular: C24H36N6O
• Molecular Mass: 424.58224
• Monoisotopic Mass: 424.2950598
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H36N6O/c1-3-30-19(2)22(17-27-30)18-28-11-8-23(9-12-28)29-13-6-21(7-14-29)24(31)26-16-20-5-4-10-25-15-20/h4-5,10,15,17,21,23H,3,6-9,11-14,16,18H2,1-2H3,(H,26,31)
• InChIKey: ACAIDCMXUFJIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.451837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7205777
• LogD (pH = 7.4): -1.5525782
• Log P: 0.9223228
• Molar Refractivity: 136.41 cm^3
• Polarizability: 47.93558 Å^3
• Polar Surface Area: 66.29 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -3.07
• Polar Surface Area: 66.29 Å^2