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

• ChemBase ID: 526175
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H31N5O2/c1-25-10-6-20-18(24)15-3-2-7-23(12-15)17-4-8-22(9-5-17)13-16-11-19-14-21-16/h11,14-15,17H,2-10,12-13H2,1H3,(H,19,21)(H,20,24)
• InChIKey: LXKULAABSKWQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6793847
• LogD (pH = 7.4): -3.1458602
• Log P: -0.49677336
• Molar Refractivity: 98.4747 cm^3
• Polarizability: 38.265793 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.61
• LOG S: -2.54
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 7