(3S,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 572267
• Molecular Formular: C15H21Cl2N3O
• Molecular Mass: 330.25274
• Monoisotopic Mass: 329.10616767
• SMILES: c1(CN2C[C@@H]([C@H](C2)O)N2CCCCC2)c(Cl)cncc1Cl
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H21Cl2N3O/c16-12-6-18-7-13(17)11(12)8-19-9-14(15(21)10-19)20-4-2-1-3-5-20/h6-7,14-15,21H,1-5,8-10H2/t14-,15-/m0/s1
• InChIKey: CLQWUNLFIRTAAJ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -2.06

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.184982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1140167
• LogD (pH = 7.4): 0.5276492
• Log P: 2.0319774
• Molar Refractivity: 85.8782 cm^3
• Polarizability: 33.85917 Å^3
• Polar Surface Area: 39.6 Å^2