1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 697646
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C25H25N3O3/c29-24(13-10-21-17-26-14-15-27-21)28-16-4-5-20(18-28)25(30)19-8-11-23(12-9-19)31-22-6-2-1-3-7-22/h1-3,6-9,11-12,14-15,17,20H,4-5,10,13,16,18H2
• InChIKey: BJPGDDNNPYHALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• Synonyms: (4-phenoxyphenyl){1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.502457
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6180832
• LogD (pH = 7.4): 2.6180878
• Log P: 2.6180878
• Molar Refractivity: 117.1304 cm^3
• Polarizability: 45.55957 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.06
• LOG S: -4.05
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 7