2-{methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}propane-1,3-diol

• ChemBase ID: 618689
• Molecular Formular: C12H26N2O2
• Molecular Mass: 230.34704
• Monoisotopic Mass: 230.19942808
• SMILES: N1(CCN(C(CO)CO)C)C(C)CCCC1
• Canonical SMILES: OCC(N(CCN1CCCCC1C)C)CO
• InChI: InChI=1S/C12H26N2O2/c1-11-5-3-4-6-14(11)8-7-13(2)12(9-15)10-16/h11-12,15-16H,3-10H2,1-2H3
• InChIKey: XSSANYRVEHJXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}propane-1,3-diol
• IUPAC Traditional name: 2-{methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}propane-1,3-diol
• Synonyms: 2-{methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4129236
• LogD (pH = 7.4): -1.8626481
• Log P: 0.15531819
• Molar Refractivity: 66.8228 cm^3
• Polarizability: 26.393745 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -1.37
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6