N,N-dimethyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]aniline

• ChemBase ID: 832668
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(N(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O/c1-24(2)22-10-6-5-9-21(22)23(27)26-15-13-25(14-16-26)20-12-11-18-7-3-4-8-19(18)17-20/h3-10,20H,11-17H2,1-2H3
• InChIKey: KHFKYFRYQIQFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]aniline
• IUPAC Traditional name: N,N-dimethyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]aniline
• Synonyms: N,N-dimethyl-2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6361948
• LogD (pH = 7.4): 3.331298
• Log P: 3.7837603
• Molar Refractivity: 112.3569 cm^3
• Polarizability: 42.24087 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.84
• LOG S: -4.28
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3