(2E)-3-(1H-imidazol-4-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 838600
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C21H25N3O3/c1-14-9-17(10-15(2)21(14)27-3)20(26)16-5-4-8-24(12-16)19(25)7-6-18-11-22-13-23-18/h6-7,9-11,13,16H,4-5,8,12H2,1-3H3,(H,22,23)/b7-6+
• InChIKey: FNQXLFQQNSQKEI-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1H-imidazol-4-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1H-imidazol-4-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]prop-2-en-1-one
• Synonyms: {1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1778314
• LogD (pH = 7.4): 2.7248456
• Log P: 2.7441156
• Molar Refractivity: 105.7738 cm^3
• Polarizability: 39.727364 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.7
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4