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

• ChemBase ID: 329673
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(C2CN(C(=O)Nc3c(OC)cccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H31N5O2/c1-24(2)12-7-14-25-15-11-22-20(25)17-8-6-13-26(16-17)21(27)23-18-9-4-5-10-19(18)28-3/h4-5,9-11,15,17H,6-8,12-14,16H2,1-3H3,(H,23,27)
• InChIKey: YQSMDRNNIZERJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1836843
• LogD (pH = 7.4): -0.37023664
• Log P: 1.8995762
• Molar Refractivity: 112.6732 cm^3
• Polarizability: 42.560925 Å^3
• Polar Surface Area: 62.63 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: 1.37
• LOG S: -3.18
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7