N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 405457
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: n1(c(ncc1)CC)CCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCn1ccnc1CC
• InChI: InChI=1S/C21H30N4O3/c1-4-20-22-9-13-25(20)14-10-23-21(26)16-5-6-18(19(15-16)27-3)28-17-7-11-24(2)12-8-17/h5-6,9,13,15,17H,4,7-8,10-12,14H2,1-3H3,(H,23,26)
• InChIKey: BKDZOPSQTCYIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-[2-(2-ethylimidazol-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.683154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3337452
• LogD (pH = 7.4): 0.22383541
• Log P: 1.4895532
• Molar Refractivity: 109.4187 cm^3
• Polarizability: 41.903954 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -3.25
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8