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

• ChemBase ID: 659550
• Molecular Formular: C20H33N3O4
• Molecular Mass: 379.49372
• Monoisotopic Mass: 379.24710655
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCNC(=O)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCNC(=O)C
• InChI: InChI=1S/C20H33N3O4/c1-16(24)22-9-8-21-13-17-6-7-19(26-2)20(12-17)27-15-18(25)14-23-10-4-3-5-11-23/h6-7,12,18,21,25H,3-5,8-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: GLINAASDEPVORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051761
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.4842396
• LogD (pH = 7.4): -2.1868443
• Log P: 0.4767906
• Molar Refractivity: 105.7496 cm^3
• Polarizability: 41.616947 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.02
• LOG S: -1.08
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 10