2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxybenzamide

• ChemBase ID: 489908
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: c1(C(=O)NCc2n(ccn2)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nccn1CC)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N4O4/c1-3-26-13-10-24-21(26)15-25-22(28)19-14-18(30-2)6-7-20(19)31-17-8-11-27(12-9-17)23(29)16-4-5-16/h6-7,10,13-14,16-17H,3-5,8-9,11-12,15H2,1-2H3,(H,25,28)
• InChIKey: CFJFEHPJNSJOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethylimidazol-2-yl)methyl]-5-methoxybenzamide
• Synonyms: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.487951
• LogD (pH = 7.4): 1.0084971
• Log P: 1.0253699
• Molar Refractivity: 116.6207 cm^3
• Polarizability: 44.56507 Å^3
• Polar Surface Area: 85.69 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: 0.37
• LOG S: -4.63
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6