1-(azocan-1-yl)-3-(4-{[(dicyclopropylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase ID: 321844
• Molecular Formular: C26H42N2O3
• Molecular Mass: 430.62328
• Monoisotopic Mass: 430.31954321
• SMILES: N(C(C1CC1)C1CC1)(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C26H42N2O3/c1-27(26(21-9-10-21)22-11-12-22)17-20-8-13-24(25(16-20)30-2)31-19-23(29)18-28-14-6-4-3-5-7-15-28/h8,13,16,21-23,26,29H,3-7,9-12,14-15,17-19H2,1-2H3
• InChIKey: PWRSJBQUKGPAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(4-{[(dicyclopropylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(4-{[(dicyclopropylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(4-{[(dicyclopropylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4608445
• LogD (pH = 7.4): -0.13461396
• Log P: 4.348035
• Molar Refractivity: 126.4069 cm^3
• Polarizability: 50.0029 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.96
• LOG S: -2.87
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10