N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 553963
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: N1(CC(C(=O)NCc2n(ccn2)C)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C24H35N5O/c1-27-17-12-25-23(27)18-26-24(30)21-8-5-13-29(19-21)22-10-15-28(16-11-22)14-9-20-6-3-2-4-7-20/h2-4,6-7,12,17,21-22H,5,8-11,13-16,18-19H2,1H3,(H,26,30)
• InChIKey: YVMRNPXYEFQNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1060157
• LogD (pH = 7.4): -1.2907867
• Log P: 1.778707
• Molar Refractivity: 121.5447 cm^3
• Polarizability: 47.01168 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.33
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7