1-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 614508
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: N1(C(=O)CCc2nccnc2)CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C27H36N4O2/c32-26(31-18-12-24(13-19-31)20-23-4-2-1-3-5-23)8-6-22-10-16-30(17-11-22)27(33)9-7-25-21-28-14-15-29-25/h1-5,14-15,21-22,24H,6-13,16-20H2
• InChIKey: QBALZCCVLFQJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 2-(3-{4-[3-(4-benzyl-1-piperidinyl)-3-oxopropyl]-1-piperidinyl}-3-oxopropyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1969864
• LogD (pH = 7.4): 2.1969914
• Log P: 2.1969917
• Molar Refractivity: 129.4048 cm^3
• Polarizability: 50.318436 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -4.56
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8