5-[4-(diphenylmethyl)piperazin-1-yl]-1-(prop-2-yn-1-yl)azepan-2-one

• ChemBase ID: 442473
• Molecular Formular: C26H31N3O
• Molecular Mass: 401.54384
• Monoisotopic Mass: 401.24671263
• SMILES: N1(C(=O)CCC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1)CC#C
• Canonical SMILES: C#CCN1CCC(CCC1=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O/c1-2-16-28-17-15-24(13-14-25(28)30)27-18-20-29(21-19-27)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h1,3-12,24,26H,13-21H2
• InChIKey: HNUFBKPNGTWQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(diphenylmethyl)piperazin-1-yl]-1-(prop-2-yn-1-yl)azepan-2-one
• IUPAC Traditional name: 5-[4-(diphenylmethyl)piperazin-1-yl]-1-(prop-2-yn-1-yl)azepan-2-one
• Synonyms: 5-[4-(diphenylmethyl)-1-piperazinyl]-1-(2-propyn-1-yl)-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25691476
• LogD (pH = 7.4): 1.9222007
• Log P: 3.366354
• Molar Refractivity: 122.235 cm^3
• Polarizability: 47.446518 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.7
• LOG S: -2.5
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6