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

• ChemBase ID: 550868
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c1(c(c(OC)ccc1)OCCn1cncc1)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cccc(c1OCCn1cncc1)OC
• InChI: InChI=1S/C19H27N3O4/c1-25-17-5-2-4-16(12-22-8-3-6-19(24,13-22)14-23)18(17)26-11-10-21-9-7-20-15-21/h2,4-5,7,9,15,23-24H,3,6,8,10-14H2,1H3
• InChIKey: HTDFNNIADZLAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.192433
• LogD (pH = 7.4): -0.023952039
• Log P: 0.5153562
• Molar Refractivity: 99.153 cm^3
• Polarizability: 38.47431 Å^3
• Polar Surface Area: 79.98 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: 0.02
• LOG S: -0.84
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 8