(3R,4S)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 570539
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: c1(c(nn(c1)CCO)C)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CC[C@]([C@@H](C1)C)(C)O)C
• InChI: InChI=1S/C14H25N3O2/c1-11-8-16(5-4-14(11,3)19)9-13-10-17(6-7-18)15-12(13)2/h10-11,18-19H,4-9H2,1-3H3/t11-,14+/m1/s1
• InChIKey: UJYUTOTVPBXZRB-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.026973
• LogD (pH = 7.4): -1.2784804
• Log P: -0.13826938
• Molar Refractivity: 87.1668 cm^3
• Polarizability: 29.270432 Å^3
• Polar Surface Area: 61.52 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: -0.28
• LOG S: 0.1
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4