1-(morpholin-4-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohexane-1-carboxamide

• ChemBase ID: 437016
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: C(=O)(C1(N2CCOCC2)CCCCC1)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H31N5O2/c26-18(20(7-2-1-3-8-20)25-12-14-27-15-13-25)23-17-6-4-11-24(16-17)19-21-9-5-10-22-19/h5,9-10,17H,1-4,6-8,11-16H2,(H,23,26)
• InChIKey: BVQMVVOFYJKGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-(morpholin-4-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclohexane-1-carboxamide
• Synonyms: 1-(4-morpholinyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053932
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7785938
• LogD (pH = 7.4): 1.9419163
• Log P: 2.0244083
• Molar Refractivity: 105.2592 cm^3
• Polarizability: 40.395172 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -3.1
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4