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

• ChemBase ID: 503183
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)CC2CCCC2)C[C@H](N2CCN(c3c(OC)cccc3)CC2)[C@H](C1)O
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CC1CCCC1
• InChI: InChI=1S/C22H33N3O3/c1-28-21-9-5-4-8-18(21)23-10-12-24(13-11-23)19-15-25(16-20(19)26)22(27)14-17-6-2-3-7-17/h4-5,8-9,17,19-20,26H,2-3,6-7,10-16H2,1H3/t19-,20-/m0/s1
• InChIKey: NEASNIJMLGEMFM-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8503697
• LogD (pH = 7.4): 2.042049
• Log P: 2.131719
• Molar Refractivity: 110.1302 cm^3
• Polarizability: 42.780483 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.89
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5