2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide

• ChemBase ID: 722924
• Molecular Formular: C20H25ClN4O3
• Molecular Mass: 404.8905
• Monoisotopic Mass: 404.16151836
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCn1ccnc1C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25ClN4O3/c1-14-22-7-11-24(14)12-8-23-20(27)18-13-16(21)3-4-19(18)28-17-5-9-25(10-6-17)15(2)26/h3-4,7,11,13,17H,5-6,8-10,12H2,1-2H3,(H,23,27)
• InChIKey: BMEMQTMDEOTYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.683088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23407051
• LogD (pH = 7.4): 0.5362552
• Log P: 0.7776277
• Molar Refractivity: 107.4046 cm^3
• Polarizability: 40.983116 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -4.85
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6