(3S,4S)-4-(3-methoxyphenyl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 353824
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(nn(c1)CC=C)C)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1CC[C@H]([C@@H](C1)O)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H27N3O2/c1-4-9-23-13-17(15(2)21-23)12-22-10-8-19(20(24)14-22)16-6-5-7-18(11-16)25-3/h4-7,11,13,19-20,24H,1,8-10,12,14H2,2-3H3/t19-,20+/m0/s1
• InChIKey: ONBRFIBNJFNSDT-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(3-methoxyphenyl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3-methoxyphenyl)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34448296
• LogD (pH = 7.4): 1.4294665
• Log P: 2.3216908
• Molar Refractivity: 111.7916 cm^3
• Polarizability: 38.677094 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.82
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6