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

• ChemBase ID: 695072
• Molecular Formular: C23H38N2O4
• Molecular Mass: 406.55882
• Monoisotopic Mass: 406.28315771
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCCCCC1)O)CN1CCC(CC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCCCCC1)O)CN1CCC(CC1)O
• InChI: InChI=1S/C23H38N2O4/c1-28-22-8-7-19(16-25-13-9-20(26)10-14-25)23(15-22)29-18-21(27)17-24-11-5-3-2-4-6-12-24/h7-8,15,20-21,26-27H,2-6,9-14,16-18H2,1H3
• InChIKey: RNSNXLOHWUQXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({2-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)piperidin-4-ol
• Synonyms: 1-{2-[3-(1-azocanyl)-2-hydroxypropoxy]-4-methoxybenzyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0461
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4392526
• LogD (pH = 7.4): -0.4245642
• Log P: 2.0451727
• Molar Refractivity: 116.577 cm^3
• Polarizability: 45.817253 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.69
• LOG S: -1.9
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 7