4-(3-{[(3-methylbutan-2-yl)(propyl)amino]methyl}phenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 865724
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: C1(C(=O)O)(Oc2cc(CN(C(C(C)C)C)CCC)ccc2)CCNCC1
• Canonical SMILES: CCCN(C(C(C)C)C)Cc1cccc(c1)OC1(CCNCC1)C(=O)O
• InChI: InChI=1S/C21H34N2O3/c1-5-13-23(17(4)16(2)3)15-18-7-6-8-19(14-18)26-21(20(24)25)9-11-22-12-10-21/h6-8,14,16-17,22H,5,9-13,15H2,1-4H3,(H,24,25)
• InChIKey: SZDSZBXASPPAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[(3-methylbutan-2-yl)(propyl)amino]methyl}phenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-{[(3-methylbutan-2-yl)(propyl)amino]methyl}phenoxy)piperidine-4-carboxylic acid
• Synonyms: 4-(3-{[(1,2-dimethylpropyl)(propyl)amino]methyl}phenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2153835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2798474
• LogD (pH = 7.4): -1.3168645
• Log P: 0.73706913
• Molar Refractivity: 104.7803 cm^3
• Polarizability: 41.458866 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -4.98
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9