9-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 514212
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C12(C(=O)NCCN1)CCN(C1CCN(c3cc4c(OCO4)cc3)CC1)CC2
• Canonical SMILES: O=C1NCCNC21CCN(CC2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N4O3/c25-19-20(22-8-7-21-19)5-11-24(12-6-20)15-3-9-23(10-4-15)16-1-2-17-18(13-16)27-14-26-17/h1-2,13,15,22H,3-12,14H2,(H,21,25)
• InChIKey: BRNPAWPSTSDBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361401
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.380386
• LogD (pH = 7.4): -1.8116318
• Log P: 0.32642642
• Molar Refractivity: 102.7353 cm^3
• Polarizability: 39.957737 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.83
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 2