4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)piperazine-2-carboxylic acid

• ChemBase ID: 386141
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cc(c(cc1C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(CN2CCNC(C2)C(=O)O)c(cc1C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-4-7-23(8-5-15)12-18-11-19(17(3)10-16(18)2)13-24-9-6-22-20(14-24)21(25)26/h10-11,15,20,22H,4-9,12-14H2,1-3H3,(H,25,26)
• InChIKey: DIXKBXXHNZPMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)piperazine-2-carboxylic acid
• Synonyms: 4-{2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]benzyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 0.19709343
• Molar Refractivity: 106.5017 cm^3
• Polarizability: 41.42707 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.1258279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6066637
• LogD (pH = 7.4): -1.0974371

供应商提供(Chembridge)

• Log P: 3.07
• LOG S: -6.51
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2