2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 661273
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: N1(c2c(C#N)cccn2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O3/c19-9-13-2-1-6-20-18(13)21-7-5-14(15(22)10-21)12-3-4-16-17(8-12)24-11-23-16/h1-4,6,8,14-15,22H,5,7,10-11H2/t14-,15+/m0/s1
• InChIKey: NRPXHLRRVSQHKS-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454618
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2107666
• LogD (pH = 7.4): 2.2116327
• Log P: 2.2116437
• Molar Refractivity: 88.2018 cm^3
• Polarizability: 33.49679 Å^3
• Polar Surface Area: 78.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.4
• Polar Surface Area: 78.61 Å^2
• Rotatable Bonds: 2