(3S,4S)-1-[(3-methylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 826511
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H28N4O/c1-17-5-4-6-18(13-17)14-23-15-19(20(26)16-23)24-9-11-25(12-10-24)21-7-2-3-8-22-21/h2-8,13,19-20,26H,9-12,14-16H2,1H3/t19-,20-/m0/s1
• InChIKey: GRBAHNFGYCOMEE-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-methylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3-methylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-methylbenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6895123
• LogD (pH = 7.4): 1.3275565
• Log P: 2.8196406
• Molar Refractivity: 106.0299 cm^3
• Polarizability: 40.727364 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -2.91
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4