3-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 507069
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(N2CCC3(CC2)CCNCC3)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H31N5O/c1-23-12-14-25(15-13-23)19(26)17-2-7-22-18(16-17)24-10-5-20(6-11-24)3-8-21-9-4-20/h2,7,16,21H,3-6,8-15H2,1H3
• InChIKey: QMJRWVWQWVUIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.70976
• LogD (pH = 7.4): -1.9595524
• Log P: 0.9006749
• Molar Refractivity: 105.961 cm^3
• Polarizability: 40.050167 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.25
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 2