4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase ID: 588078
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C1(C(=O)N2CCN(Cc3cnccc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N3O3/c24-18-13-17(20(26-18)6-2-1-3-7-20)19(25)23-11-9-22(10-12-23)15-16-5-4-8-21-14-16/h4-5,8,14,17H,1-3,6-7,9-13,15H2
• InChIKey: NKGHRYJPWGJEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• IUPAC Traditional name: 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• Synonyms: 4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]carbonyl}-1-oxaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.246775
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33277625
• LogD (pH = 7.4): 1.2079158
• Log P: 1.2455723
• Molar Refractivity: 97.4192 cm^3
• Polarizability: 38.373413 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.6
• LOG S: -1.02
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3