1-methyl-4-[1-(propan-2-yl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 859903
• Molecular Formular: C18H34N4O
• Molecular Mass: 322.48876
• Monoisotopic Mass: 322.27326173
• SMILES: N1(CC2(N(CC1)C)CCC(=O)NCC2)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H34N4O/c1-15(2)21-10-5-16(6-11-21)22-13-12-20(3)18(14-22)7-4-17(23)19-9-8-18/h15-16H,4-14H2,1-3H3,(H,19,23)
• InChIKey: OFTQJEVTFQGWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[1-(propan-2-yl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(1-isopropylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(1-isopropylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Polarizability: 37.48653 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.852557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.4382143
• LogD (pH = 7.4): -3.7022386
• Log P: 0.12983944
• Molar Refractivity: 95.3708 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.01