N,N-dimethyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}aniline

• ChemBase ID: 699839
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H34N4O/c1-20-7-4-5-9-24(20)28-17-15-27(16-18-28)23-8-6-14-29(19-23)25(30)21-10-12-22(13-11-21)26(2)3/h4-5,7,9-13,23H,6,8,14-19H2,1-3H3
• InChIKey: FSBKLILAGSSRKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}aniline
• IUPAC Traditional name: N,N-dimethyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}aniline
• Synonyms: N,N-dimethyl-4-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9920174
• LogD (pH = 7.4): 3.6810422
• Log P: 4.1151524
• Molar Refractivity: 126.1785 cm^3
• Polarizability: 47.138523 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.64
• LOG S: -5.2
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3