1-[3-(2-phenylethyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 689749
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)CCc1nccnc1
• InChI: InChI=1S/C20H25N3O/c24-20(11-10-19-15-21-12-13-22-19)23-14-4-7-18(16-23)9-8-17-5-2-1-3-6-17/h1-3,5-6,12-13,15,18H,4,7-11,14,16H2
• InChIKey: MTTRSYSLEFGZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-phenylethyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-phenylethyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 2-{3-oxo-3-[3-(2-phenylethyl)-1-piperidinyl]propyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.372819
• LogD (pH = 7.4): 2.3728237
• Log P: 2.3728237
• Molar Refractivity: 94.7552 cm^3
• Polarizability: 36.952763 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.97
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6