3-oxo-3-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile

• ChemBase ID: 864117
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(C(=O)CC#N)CC(CN2CCCC2)CCC1
• Canonical SMILES: N#CCC(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C13H21N3O/c14-6-5-13(17)16-9-3-4-12(11-16)10-15-7-1-2-8-15/h12H,1-5,7-11H2
• InChIKey: BZCJHHWXWYAGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
• Synonyms: 3-oxo-3-[3-(1-pyrrolidinylmethyl)-1-piperidinyl]propanenitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.38904
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1267815
• LogD (pH = 7.4): -2.0494535
• Log P: -1.1915766
• Molar Refractivity: 67.294 cm^3
• Polarizability: 25.795948 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.04
• LOG S: -0.71
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3