(3S,4S)-1-[3-(1H-pyrazol-1-yl)propyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 339504
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)CCCn1nccc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)CCCn1cccn1
• InChI: InChI=1S/C19H28N6O/c26-18-16-22(8-4-10-25-9-3-7-21-25)15-17(18)23-11-13-24(14-12-23)19-5-1-2-6-20-19/h1-3,5-7,9,17-18,26H,4,8,10-16H2/t17-,18-/m0/s1
• InChIKey: SJIIQSSXMROHJP-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185582
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7869847
• LogD (pH = 7.4): -0.90461606
• Log P: 0.87128675
• Molar Refractivity: 114.2339 cm^3
• Polarizability: 39.364376 Å^3
• Polar Surface Area: 60.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -2.22
• Polar Surface Area: 60.66 Å^2
• Rotatable Bonds: 6