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

• ChemBase ID: 588861
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: N1(C(=O)CCC1)CCNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCN1CCCC1=O
• InChI: InChI=1S/C22H35N3O4/c1-28-20-8-7-18(15-23-9-13-25-12-5-6-22(25)27)14-21(20)29-17-19(26)16-24-10-3-2-4-11-24/h7-8,14,19,23,26H,2-6,9-13,15-17H2,1H3
• InChIKey: UVAPOAWMXSRINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078935
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.0470786
• LogD (pH = 7.4): -1.7615231
• Log P: 0.9274697
• Molar Refractivity: 113.5416 cm^3
• Polarizability: 44.57069 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.6
• LOG S: -1.19
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 10