2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 329741
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CN(CC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O/c1-25(17-19-5-4-10-24-16-19)18-23(28)27-13-11-26(12-14-27)22-9-8-20-6-2-3-7-21(20)15-22/h2-7,10,16,22H,8-9,11-15,17-18H2,1H3
• InChIKey: WRWAKUMIYMABON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
• Synonyms: N-methyl-2-oxo-N-(3-pyridinylmethyl)-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0367225
• LogD (pH = 7.4): 1.628921
• Log P: 2.2198412
• Molar Refractivity: 113.1425 cm^3
• Polarizability: 43.782696 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -3.02
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5