1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 516769
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-15(2)21-24(16(14)3)13-19(25)22-8-10-23(11-9-22)20(26)17-6-5-7-18(12-17)27-4/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: KYZRMPSDTRDTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• Synonyms: 1-(3-methoxybenzoyl)-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1321206
• LogD (pH = 7.4): 1.1343403
• Log P: 1.1343687
• Molar Refractivity: 114.899 cm^3
• Polarizability: 38.91987 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.41
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4