2-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]acetamide

• ChemBase ID: 383567
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCC(=O)N)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCC(=O)N
• InChI: InChI=1S/C18H29N3O4/c1-24-16-6-5-14(10-20-11-18(19)23)9-17(16)25-13-15(22)12-21-7-3-2-4-8-21/h5-6,9,15,20,22H,2-4,7-8,10-13H2,1H3,(H2,19,23)
• InChIKey: RLYUSJXPLIQMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]acetamide
• IUPAC Traditional name: 2-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]acetamide
• Synonyms: N~2~-{3-[2-hydroxy-3-(1-piperidinyl)propoxy]-4-methoxybenzyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058442
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.298892
• LogD (pH = 7.4): -1.8674443
• Log P: 0.12596852
• Molar Refractivity: 96.2628 cm^3
• Polarizability: 37.939564 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.49
• LOG S: 0.33
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 9