2-(4-acetyl-4-phenylpiperidin-1-yl)-1-(azepan-1-yl)ethan-1-one

• ChemBase ID: 468870
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C1(CCN(CC(=O)N2CCCCCC2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCCCCC1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-18(24)21(19-9-5-4-6-10-19)11-15-22(16-12-21)17-20(25)23-13-7-2-3-8-14-23/h4-6,9-10H,2-3,7-8,11-17H2,1H3
• InChIKey: FZPGGMWWSBZUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-4-phenylpiperidin-1-yl)-1-(azepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-acetyl-4-phenylpiperidin-1-yl)-1-(azepan-1-yl)ethanone
• Synonyms: 1-{1-[2-(1-azepanyl)-2-oxoethyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.661076
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.019148
• LogD (pH = 7.4): 2.493482
• Log P: 2.6960516
• Molar Refractivity: 100.9603 cm^3
• Polarizability: 39.303085 Å^3
• Polar Surface Area: 40.62 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: 3.0
• LOG S: -4.26
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4