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

• ChemBase ID: 345452
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)C2(N3CCOCC3)CCCCC2)CCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H32N4O2S/c28-21(23(10-4-1-5-11-23)27-13-15-29-16-14-27)24-18-7-6-12-26(17-18)22-25-19-8-2-3-9-20(19)30-22/h2-3,8-9,18H,1,4-7,10-17H2,(H,24,28)
• InChIKey: LUIXXYSRMOBWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.255892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8495069
• LogD (pH = 7.4): 4.0111384
• Log P: 4.093609
• Molar Refractivity: 119.1929 cm^3
• Polarizability: 47.453976 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -4.41
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4