(3S,4S)-4-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-1-methylpyrrolidin-3-ol

• ChemBase ID: 490358
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: [C@@H]1(N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)[C@H](CN(C1)C)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-23-13-19(20(25)14-23)24-9-7-16(8-10-24)18-12-17(21-22-18)11-15-5-3-2-4-6-15/h2-6,12,16,19-20,25H,7-11,13-14H2,1H3,(H,21,22)/t19-,20-/m0/s1
• InChIKey: ZPOOYKDXFZAMBH-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5079248
• LogD (pH = 7.4): 0.16313323
• Log P: 1.8498517
• Molar Refractivity: 101.4118 cm^3
• Polarizability: 39.04771 Å^3
• Polar Surface Area: 55.39 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: 1.14
• LOG S: -1.65
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4