2-[(3S)-1-benzylpiperidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 866149
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1[C@H]1CCCN(C1)Cc1ccccc1)CCNCC2
• InChI: InChI=1S/C21H31N3O/c25-20-8-9-21(10-12-22-13-11-21)17-24(20)19-7-4-14-23(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,19,22H,4,7-17H2/t19-/m0/s1
• InChIKey: DKMXYAVRGSCPOL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-1-benzylpiperidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[(3S)-1-benzylpiperidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(3S)-1-benzylpiperidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0090246
• LogD (pH = 7.4): -1.5484964
• Log P: 1.900347
• Molar Refractivity: 101.6984 cm^3
• Polarizability: 40.040024 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.61
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3