1-{2-[({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amino]ethyl}piperidin-3-ol

• ChemBase ID: 665090
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: n1cn(cc1)CCOc1c(CNCCN2CC(O)CCC2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CNCCN1CCCC(C1)O
• InChI: InChI=1S/C20H30N4O3/c1-26-19-6-2-4-17(20(19)27-13-12-24-11-8-22-16-24)14-21-7-10-23-9-3-5-18(25)15-23/h2,4,6,8,11,16,18,21,25H,3,5,7,9-10,12-15H2,1H3
• InChIKey: ZCICBJPIRGYNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amino]ethyl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amino]ethyl}piperidin-3-ol
• Synonyms: 1-[2-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}amino)ethyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886424
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2535746
• LogD (pH = 7.4): -0.5582967
• Log P: 0.9172861
• Molar Refractivity: 105.6955 cm^3
• Polarizability: 41.208477 Å^3
• Polar Surface Area: 71.78 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: 1.24
• LOG S: -1.98
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 10