1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 550358
• Molecular Formular: C23H35N5
• Molecular Mass: 381.5575
• Monoisotopic Mass: 381.28924615
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1c[nH]nc1C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C23H35N5/c1-2-28(16-19-10-12-24-13-11-19)22-9-6-14-27(18-22)17-21-15-25-26-23(21)20-7-4-3-5-8-20/h10-13,15,20,22H,2-9,14,16-18H2,1H3,(H,25,26)
• InChIKey: HLHUWLVOTQYWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36149225
• LogD (pH = 7.4): 1.9593679
• Log P: 3.8115168
• Molar Refractivity: 116.5164 cm^3
• Polarizability: 44.98526 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -2.9
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6