(3S,4S)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 547779
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1C[C@@H]([C@H](C1)O)N1CCCCC1)C
• InChI: InChI=1S/C21H30N4O/c1-15-6-7-16(2)18(10-15)21-17(11-22-23-21)12-24-13-19(20(26)14-24)25-8-4-3-5-9-25/h6-7,10-11,19-20,26H,3-5,8-9,12-14H2,1-2H3,(H,22,23)/t19-,20-/m0/s1
• InChIKey: ZHXILHZWTXSGFM-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.040972237
• LogD (pH = 7.4): 1.481169
• Log P: 3.4056628
• Molar Refractivity: 106.9595 cm^3
• Polarizability: 42.277626 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -2.85
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4