3-(pyridin-3-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 410958
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)CCc2cnccc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCc1cccnc1
• InChI: InChI=1S/C22H27N3O/c26-22(10-7-18-4-3-11-23-17-18)25-14-12-24(13-15-25)21-9-8-19-5-1-2-6-20(19)16-21/h1-6,11,17,21H,7-10,12-16H2
• InChIKey: NNNWHKZUHJGFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(pyridin-3-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(3-pyridinyl)propanoyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5034753
• LogD (pH = 7.4): 2.3272758
• Log P: 2.882778
• Molar Refractivity: 104.4238 cm^3
• Polarizability: 40.41598 Å^3
• Polar Surface Area: 36.44 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: 2.92
• LOG S: -2.94
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4