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

• ChemBase ID: 593919
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C(=O)(C1(N2CCOCC2)CCCCC1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H34N4O2/c27-21(22(9-3-1-4-10-22)26-13-15-28-16-14-26)24-20-8-6-12-25(18-20)17-19-7-2-5-11-23-19/h2,5,7,11,20H,1,3-4,6,8-10,12-18H2,(H,24,27)
• InChIKey: KPVJPKVNASRUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19638345
• LogD (pH = 7.4): 1.8232212
• Log P: 1.9662851
• Molar Refractivity: 110.0839 cm^3
• Polarizability: 43.500923 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -1.75
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5