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

• ChemBase ID: 694969
• Molecular Formular: C24H40N2O4
• Molecular Mass: 420.5854
• Monoisotopic Mass: 420.29880777
• SMILES: N1(CC(COc2c(cc(CN[C@@H]3CC[C@H](CC3)O)cc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(CN[C@@H]2CC[C@H](CC2)O)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C24H40N2O4/c1-29-24-15-19(16-25-20-8-10-21(27)11-9-20)7-12-23(24)30-18-22(28)17-26-13-5-3-2-4-6-14-26/h7,12,15,20-22,25,27-28H,2-6,8-11,13-14,16-18H2,1H3/t20-,21-,22?
• InChIKey: BQKCMTJTRLUXSP-HZAYCCFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• Synonyms: trans-4-({4-[3-(1-azocanyl)-2-hydroxypropoxy]-3-methoxybenzyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051185
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.780408
• LogD (pH = 7.4): -1.3702066
• Log P: 2.756617
• Molar Refractivity: 120.2417 cm^3
• Polarizability: 47.66034 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.71
• LOG S: -2.77
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 8