(3S,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 500506
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c1([nH]nc(c1)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H23N3O/c1-14-10-18(22-21-14)12-23-9-8-19(20(24)13-23)17-7-6-15-4-2-3-5-16(15)11-17/h2-7,10-11,19-20,24H,8-9,12-13H2,1H3,(H,21,22)/t19-,20+/m0/s1
• InChIKey: HKPZWTBYUSDJDK-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(5-methyl-2H-pyrazol-3-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27601033
• LogD (pH = 7.4): 2.0023794
• Log P: 2.5339139
• Molar Refractivity: 97.2774 cm^3
• Polarizability: 38.42916 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.11
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3