1-(azocan-1-yl)-3-[4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 686897
• Molecular Formular: C25H40N4O3
• Molecular Mass: 444.6101
• Monoisotopic Mass: 444.31004116
• SMILES: c1(c([nH]nc1C)C)CN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C25H40N4O3/c1-19-23(20(2)27-26-19)17-28(3)15-21-10-11-24(25(14-21)31-4)32-18-22(30)16-29-12-8-6-5-7-9-13-29/h10-11,14,22,30H,5-9,12-13,15-18H2,1-4H3,(H,26,27)
• InChIKey: FNYMTRXHHPYWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(4-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03473
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4942954
• LogD (pH = 7.4): 0.5889042
• Log P: 3.0867016
• Molar Refractivity: 130.8939 cm^3
• Polarizability: 50.32716 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.53
• LOG S: -2.96
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 9