1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one

• ChemBase ID: 759055
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: C(=O)(N1CCN(CC2CC2)CC1)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C24H30N2O2/c1-28-22-11-9-21(10-12-22)23(20-5-3-2-4-6-20)17-24(27)26-15-13-25(14-16-26)18-19-7-8-19/h2-6,9-12,19,23H,7-8,13-18H2,1H3
• InChIKey: ZDMKAQDTUKJHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one
• Synonyms: 1-(cyclopropylmethyl)-4-[3-(4-methoxyphenyl)-3-phenylpropanoyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.06
• LOG S: -3.68
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 112.6811 cm^3
• Polarizability: 43.989594 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3382242
• LogD (pH = 7.4): 3.0620687
• Log P: 3.5868208