1-(4-ethylpiperazin-1-yl)-3-[1-(4-phenylbutan-2-yl)piperidin-4-yl]propan-1-one

• ChemBase ID: 837561
• Molecular Formular: C24H39N3O
• Molecular Mass: 385.58596
• Monoisotopic Mass: 385.30931288
• SMILES: N1(C(=O)CCC2CCN(CC2)C(CCc2ccccc2)C)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(CCc1ccccc1)C
• InChI: InChI=1S/C24H39N3O/c1-3-25-17-19-27(20-18-25)24(28)12-11-23-13-15-26(16-14-23)21(2)9-10-22-7-5-4-6-8-22/h4-8,21,23H,3,9-20H2,1-2H3
• InChIKey: BCAQBEOQWVHTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylpiperazin-1-yl)-3-[1-(4-phenylbutan-2-yl)piperidin-4-yl]propan-1-one
• IUPAC Traditional name: 1-(4-ethylpiperazin-1-yl)-3-[1-(4-phenylbutan-2-yl)piperidin-4-yl]propan-1-one
• Synonyms: 1-ethyl-4-{3-[1-(1-methyl-3-phenylpropyl)-4-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6811626
• LogD (pH = 7.4): 0.7030951
• Log P: 3.6150653
• Molar Refractivity: 118.3478 cm^3
• Polarizability: 46.23638 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.1
• LOG S: -2.57
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7