N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide

• ChemBase ID: 531992
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: N1(c2ncccn2)CC(NC(=O)C2=CCCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H22N4O/c21-15(13-6-2-1-3-7-13)19-14-8-4-11-20(12-14)16-17-9-5-10-18-16/h5-6,9-10,14H,1-4,7-8,11-12H2,(H,19,21)
• InChIKey: BHFTYIMZFAAHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• IUPAC Traditional name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• Synonyms: N-[1-(2-pyrimidinyl)-3-piperidinyl]-1-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2857099
• LogD (pH = 7.4): 2.2878551
• Log P: 2.2878826
• Molar Refractivity: 83.7798 cm^3
• Polarizability: 31.287458 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -4.7
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3