3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 468110
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(C2CN(C(=O)Nc3cc(OC)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)12-13-24-11-9-21-19(24)16-6-5-10-25(15-16)20(26)22-17-7-4-8-18(14-17)27-3/h4,7-9,11,14,16H,5-6,10,12-13,15H2,1-3H3,(H,22,26)
• InChIKey: QYORRNIAWXZTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(3-methoxyphenyl)piperidine-1-carboxamide
• Synonyms: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(3-methoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6451594
• LogD (pH = 7.4): 0.310308
• Log P: 1.8396164
• Molar Refractivity: 107.8078 cm^3
• Polarizability: 40.71904 Å^3
• Polar Surface Area: 62.63 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: 1.67
• LOG S: -3.33
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6