methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-methylquinoxalin-2-yl)methyl]amine

• ChemBase ID: 410464
• Molecular Formular: C26H34N4
• Molecular Mass: 402.57496
• Monoisotopic Mass: 402.27834711
• SMILES: n1c(c(nc2c1cccc2)C)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H34N4/c1-20-9-4-5-11-23(20)14-16-30-15-8-10-22(18-30)17-29(3)19-26-21(2)27-24-12-6-7-13-25(24)28-26/h4-7,9,11-13,22H,8,10,14-19H2,1-3H3
• InChIKey: HGQOSJRHCWHZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• IUPAC Traditional name: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• Synonyms: N-methyl-1-{1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}-N-[(3-methyl-2-quinoxalinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 124.6415 cm^3
• Polarizability: 49.96239 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07653278
• LogD (pH = 7.4): 1.9900894
• Log P: 4.5088367

供应商提供(Chembridge)

• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -3.97