8-{4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}-2,6-dimethyloctan-2-ol

• ChemBase ID: 715012
• Molecular Formular: C18H38N2O2
• Molecular Mass: 314.50652
• Monoisotopic Mass: 314.29332847
• SMILES: N1(CCC(CC1)N(CCO)C)CCC(CCCC(O)(C)C)C
• Canonical SMILES: OCCN(C1CCN(CC1)CCC(CCCC(O)(C)C)C)C
• InChI: InChI=1S/C18H38N2O2/c1-16(6-5-10-18(2,3)22)7-11-20-12-8-17(9-13-20)19(4)14-15-21/h16-17,21-22H,5-15H2,1-4H3
• InChIKey: SZTCTUALRPLRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}-2,6-dimethyloctan-2-ol
• IUPAC Traditional name: 8-{4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}-2,6-dimethyloctan-2-ol
• Synonyms: 8-{4-[(2-hydroxyethyl)(methyl)amino]-1-piperidinyl}-2,6-dimethyl-2-octanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9511743
• LogD (pH = 7.4): -1.5044416
• Log P: 1.7319708
• Molar Refractivity: 94.9424 cm^3
• Polarizability: 37.451656 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -2.15
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 10