9-(1-benzylpiperidine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 403088
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)C1N(Cc2ccccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C21H30N4O2/c26-19(24-14-9-21(10-15-24)20(27)22-11-12-23-21)18-8-4-5-13-25(18)16-17-6-2-1-3-7-17/h1-3,6-7,18,23H,4-5,8-16H2,(H,22,27)
• InChIKey: GHBMNDHRTURSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-benzylpiperidine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(1-benzylpiperidine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(1-benzylpiperidin-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5125537
• LogD (pH = 7.4): -0.2626278
• Log P: 0.69045496
• Molar Refractivity: 105.2189 cm^3
• Polarizability: 41.232803 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.44
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3