(2E)-1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one

• ChemBase ID: 353352
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)/C=C/c1nc[nH]c1
• InChI: InChI=1S/C19H20ClN3O2/c1-13-9-15(20)4-6-17(13)19(25)14-3-2-8-23(11-14)18(24)7-5-16-10-21-12-22-16/h4-7,9-10,12,14H,2-3,8,11H2,1H3,(H,21,22)/b7-5+
• InChIKey: FEKTUUPORFZGET-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one
• Synonyms: (4-chloro-2-methylphenyl){1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.426126
• LogD (pH = 7.4): 2.9731402
• Log P: 2.9924102
• Molar Refractivity: 99.0742 cm^3
• Polarizability: 37.322224 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.83
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4