N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 537190
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C(C)C)Cc1nccn1C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)19-7-4-14(5-8-19)16(22)20(10-11-21)12-15-17-6-9-18(15)3/h6,9,13-14,21H,4-5,7-8,10-12H2,1-3H3
• InChIKey: BVUGEXIBDRQFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-isopropyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9941807
• LogD (pH = 7.4): -2.0542376
• Log P: -0.11018379
• Molar Refractivity: 87.2364 cm^3
• Polarizability: 33.633053 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -1.89
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6