2-(azepan-1-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 377883
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: N1(C(=O)CN2CCCCCC2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CN1CCCCCC1
• InChI: InChI=1S/C23H36N4O/c28-23(20-24-12-6-1-2-7-13-24)27-14-8-11-22(19-27)26-17-15-25(16-18-26)21-9-4-3-5-10-21/h3-5,9-10,22H,1-2,6-8,11-20H2
• InChIKey: WEGJEFVOMZCWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(azepan-1-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{2-oxo-2-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8260474
• LogD (pH = 7.4): 1.536033
• Log P: 2.8259459
• Molar Refractivity: 116.2102 cm^3
• Polarizability: 44.86275 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -1.88
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4