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

• ChemBase ID: 542238
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1cc(CN2C[C@@H]([C@H](C2)O)N2CCCCC2)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C21H30N4O/c1-16-11-17(2)21(25-10-6-7-22-25)18(12-16)13-23-14-19(20(26)15-23)24-8-4-3-5-9-24/h6-7,10-12,19-20,26H,3-5,8-9,13-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: VGWSUZKDQSNPKV-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42335957
• LogD (pH = 7.4): 1.0770097
• Log P: 3.1542218
• Molar Refractivity: 106.8696 cm^3
• Polarizability: 41.58034 Å^3
• Polar Surface Area: 44.53 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: 2.32
• LOG S: -2.76
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4