N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase ID: 606038
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(Cc2cnccc2)CCC(NC2CC3(OCC2)CCOCC3)CC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N3O2/c1-2-17(15-21-8-1)16-23-9-3-18(4-10-23)22-19-5-11-25-20(14-19)6-12-24-13-7-20/h1-2,8,15,18-19,22H,3-7,9-14,16H2
• InChIKey: GHRBZAQMBVRNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-1-(pyridin-3-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2649193
• LogD (pH = 7.4): -2.8874793
• Log P: 0.18686925
• Molar Refractivity: 99.4408 cm^3
• Polarizability: 39.301353 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -0.68
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4