(3S,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase ID: 380005
• Molecular Formular: C19H26ClN3O2
• Molecular Mass: 363.88164
• Monoisotopic Mass: 363.17135477
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: CCc1nn(c(c1CN1CC[C@H]([C@@H](C1)O)c1cccc(c1)OC)Cl)C
• InChI: InChI=1S/C19H26ClN3O2/c1-4-17-16(19(20)22(2)21-17)11-23-9-8-15(18(24)12-23)13-6-5-7-14(10-13)25-3/h5-7,10,15,18,24H,4,8-9,11-12H2,1-3H3/t15-,18+/m0/s1
• InChIKey: MWEDPSWZISNAKF-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4567375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5640173
• LogD (pH = 7.4): 2.2233212
• Log P: 2.610032
• Molar Refractivity: 112.0617 cm^3
• Polarizability: 38.906254 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -3.56
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5