3-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol

• ChemBase ID: 665401
• Molecular Formular: C23H40N2O4
• Molecular Mass: 408.5747
• Monoisotopic Mass: 408.29880777
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(CO)(C)C)OC)O)CCCCCCC1
• Canonical SMILES: OCC(CNCc1ccc(c(c1)OC)OCC(CN1CCCCCCC1)O)(C)C
• InChI: InChI=1S/C23H40N2O4/c1-23(2,18-26)17-24-14-19-9-10-21(22(13-19)28-3)29-16-20(27)15-25-11-7-5-4-6-8-12-25/h9-10,13,20,24,26-27H,4-8,11-12,14-18H2,1-3H3
• InChIKey: DLOBEKFSACBNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol
• Synonyms: 3-({4-[3-(1-azocanyl)-2-hydroxypropoxy]-3-methoxybenzyl}amino)-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038591
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.7984352
• LogD (pH = 7.4): -1.1599667
• Log P: 2.6855981
• Molar Refractivity: 117.475 cm^3
• Polarizability: 46.54756 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: 3.3
• LOG S: -2.3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 10