9-[4-(pyridin-4-yl)piperidin-1-yl]-3-azaspiro[5.5]undecane

• ChemBase ID: 716524
• Molecular Formular: C20H31N3
• Molecular Mass: 313.48024
• Monoisotopic Mass: 313.25179801
• SMILES: N1(C2CCC3(CC2)CCNCC3)CCC(CC1)c1ccncc1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H31N3/c1-7-20(9-13-22-14-10-20)8-2-19(1)23-15-5-18(6-16-23)17-3-11-21-12-4-17/h3-4,11-12,18-19,22H,1-2,5-10,13-16H2
• InChIKey: SDXJGYXOKBDQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(pyridin-4-yl)piperidin-1-yl]-3-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[4-(pyridin-4-yl)piperidin-1-yl]-3-azaspiro[5.5]undecane
• Synonyms: 9-(4-pyridin-4-ylpiperidin-1-yl)-3-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3306875
• LogD (pH = 7.4): -2.7830532
• Log P: 2.4900787
• Molar Refractivity: 95.8849 cm^3
• Polarizability: 37.87654 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -1.4
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2