1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 435567
• Molecular Formular: C25H43N3O3
• Molecular Mass: 433.62722
• Monoisotopic Mass: 433.33044225
• SMILES: N1(C(=O)CCC2CCCCC2)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CCC1CCCCC1)NCC1CCCO1
• InChI: InChI=1S/C25H43N3O3/c29-24(9-8-20-5-2-1-3-6-20)28-16-12-22(13-17-28)27-14-10-21(11-15-27)25(30)26-19-23-7-4-18-31-23/h20-23H,1-19H2,(H,26,30)
• InChIKey: SHFQBNRGBOMNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(3-cyclohexylpropanoyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.849002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2105123
• LogD (pH = 7.4): 0.24630284
• Log P: 2.0989754
• Molar Refractivity: 123.4442 cm^3
• Polarizability: 48.496067 Å^3
• Polar Surface Area: 61.88 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: 1.41
• LOG S: -3.97
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7