4-{4-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase ID: 335242
• Molecular Formular: C27H40N6O2
• Molecular Mass: 480.6455
• Monoisotopic Mass: 480.32127455
• SMILES: c1(C2N(C3CCN(c4ccc(C(=O)NCCN5CCOCC5)cc4)CC3)CCCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCCCC1c1nccn1C)NCCN1CCOCC1
• InChI: InChI=1S/C27H40N6O2/c1-30-16-11-28-26(30)25-4-2-3-13-33(25)24-9-14-32(15-10-24)23-7-5-22(6-8-23)27(34)29-12-17-31-18-20-35-21-19-31/h5-8,11,16,24-25H,2-4,9-10,12-15,17-21H2,1H3,(H,29,34)
• InChIKey: OYIWPULWTPNQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-{4-[2-(1-methylimidazol-2-yl)piperidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• Synonyms: 4-[2-(1-methyl-1H-imidazol-2-yl)-1,4'-bipiperidin-1'-yl]-N-[2-(4-morpholinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.68993
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2347945
• LogD (pH = 7.4): 1.1260743
• Log P: 1.9477242
• Molar Refractivity: 140.6848 cm^3
• Polarizability: 53.490585 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -4.0
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 7