3-(1-butyl-1H-imidazol-2-yl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 570822
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(C2CN(C(=O)Nc3c(cc(cc3)OC)OC)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H30N4O3/c1-4-5-11-24-13-10-22-20(24)16-7-6-12-25(15-16)21(26)23-18-9-8-17(27-2)14-19(18)28-3/h8-10,13-14,16H,4-7,11-12,15H2,1-3H3,(H,23,26)
• InChIKey: KDFLOTDTEJZCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3194747
• LogD (pH = 7.4): 2.9582765
• Log P: 2.9871998
• Molar Refractivity: 110.1255 cm^3
• Polarizability: 41.71772 Å^3
• Polar Surface Area: 68.62 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: 2.31
• LOG S: -3.99
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7