8-[4-(piperidin-3-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 606924
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C21H29N3O2/c25-19-13-21(15-23-19)7-10-24(11-8-21)20(26)18-5-3-16(4-6-18)12-17-2-1-9-22-14-17/h3-6,17,22H,1-2,7-15H2,(H,23,25)
• InChIKey: OYLLYMJDDRAIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(piperidin-3-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[4-(piperidin-3-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[4-(3-piperidinylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1117907
• LogD (pH = 7.4): -1.5462905
• Log P: 1.1151241
• Molar Refractivity: 102.5392 cm^3
• Polarizability: 39.4117 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.05
• LOG S: -3.15
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3