3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 717734
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C24H35N5O/c30-23(26-16-20-5-4-12-25-15-20)9-8-19-10-13-29(14-11-19)18-22-17-27-28-24(22)21-6-2-1-3-7-21/h4-5,12,15,17,19,21H,1-3,6-11,13-14,16,18H2,(H,26,30)(H,27,28)
• InChIKey: RNZZYVWZXWYZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.674918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.02350984
• LogD (pH = 7.4): 1.8115865
• Log P: 3.093514
• Molar Refractivity: 120.8144 cm^3
• Polarizability: 46.488407 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.47
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8