3-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol

• ChemBase ID: 688301
• Molecular Formular: C21H36N2O4
• Molecular Mass: 380.52154
• Monoisotopic Mass: 380.26750764
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCC(CO)(C)C)OC
• Canonical SMILES: OCC(CNCc1ccc(c(c1)OCC(CN1CCCCC1)O)OC)(C)C
• InChI: InChI=1S/C21H36N2O4/c1-21(2,16-24)15-22-12-17-7-8-19(26-3)20(11-17)27-14-18(25)13-23-9-5-4-6-10-23/h7-8,11,18,22,24-25H,4-6,9-10,12-16H2,1-3H3
• InChIKey: RGGGGEJNZQTPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol
• Synonyms: 3-({3-[2-hydroxy-3-(1-piperidinyl)propoxy]-4-methoxybenzyl}amino)-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038428
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.362127
• LogD (pH = 7.4): -1.3856767
• Log P: 1.7964607
• Molar Refractivity: 108.273 cm^3
• Polarizability: 42.863945 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.18
• LOG S: -1.9
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 10