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

• ChemBase ID: 682095
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: n1(c(ncc1)C)CCCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C21H30N4O3/c1-16-22-10-14-25(16)11-4-9-23-21(26)17-5-6-19(20(15-17)27-3)28-18-7-12-24(2)13-8-18/h5-6,10,14-15,18H,4,7-9,11-13H2,1-3H3,(H,23,26)
• InChIKey: YEGFGGQQQLTRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: 3-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: 3-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-[(1-methyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704279
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9942567
• LogD (pH = 7.4): -0.4668322
• Log P: 0.84897715
• Molar Refractivity: 109.6572 cm^3
• Polarizability: 41.90448 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: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -4.8
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7