1-benzoyl-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]piperidin-4-amine

• ChemBase ID: 535350
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: C(=O)(N1CCC(NCC(c2c(C)cccc2)N(C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccccc1C(N(C)C)CNC1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-18-9-7-8-12-21(18)22(25(2)3)17-24-20-13-15-26(16-14-20)23(27)19-10-5-4-6-11-19/h4-12,20,22,24H,13-17H2,1-3H3
• InChIKey: LEDDGJRMCZOQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-benzoyl-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]piperidin-4-amine
• Synonyms: N~2~-(1-benzoylpiperidin-4-yl)-N~1~,N~1~-dimethyl-1-(2-methylphenyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.878759
• LogD (pH = 7.4): 0.8379209
• Log P: 3.2313025
• Molar Refractivity: 112.4293 cm^3
• Polarizability: 43.4512 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -4.04
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6