1-{4-[3-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 314927
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O2/c1-17(24)22-14-11-20(12-15-22)21(25)23-13-5-8-19(16-23)10-9-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-16H2,1H3
• InChIKey: YMSZCUVIHIWDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(1-acetyl-4-piperidinyl)carbonyl]-3-(2-phenylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3688629
• LogD (pH = 7.4): 2.3688643
• Log P: 2.3688643
• Molar Refractivity: 100.1674 cm^3
• Polarizability: 38.834667 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: 2
• H Donor: 0
• Log P: 1.1
• LOG S: -3.1
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4