N-(2-methoxyethyl)-1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 566945
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 390.26309097
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C21H34N4O3/c1-23-10-5-17(15-23)14-20(26)24-11-6-19(7-12-24)25-9-3-4-18(16-25)21(27)22-8-13-28-2/h5,10,15,18-19H,3-4,6-9,11-14,16H2,1-2H3,(H,22,27)
• InChIKey: WXHHNPDUPQUXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1'-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.655609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2084398
• LogD (pH = 7.4): -1.9353276
• Log P: 0.18054597
• Molar Refractivity: 110.0781 cm^3
• Polarizability: 42.447483 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.43
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7