2-ethoxy-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 706161
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C[C@H](N2CCN(c3c(OC)cccc3)CC2)[C@H](C1)O)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccc1OC)O
• InChI: InChI=1S/C19H29N3O4/c1-3-26-14-19(24)22-12-16(17(23)13-22)21-10-8-20(9-11-21)15-6-4-5-7-18(15)25-2/h4-7,16-17,23H,3,8-14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: OPTUFAATTUSCLP-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4S*)-1-(ethoxyacetyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165511
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7254715
• LogD (pH = 7.4): 0.38506803
• Log P: 0.45687044
• Molar Refractivity: 100.1559 cm^3
• Polarizability: 38.695015 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 6