1-{1'-[2-(pyridin-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 621124
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cc1cnccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1cccnc1)nc[nH]2
• InChI: InChI=1S/C20H25N5O2/c1-2-17(26)25-9-5-16-19(23-14-22-16)20(25)6-10-24(11-7-20)18(27)12-15-4-3-8-21-13-15/h3-4,8,13-14H,2,5-7,9-12H2,1H3,(H,22,23)
• InChIKey: IQBSNGGPFZTNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[2-(pyridin-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[2-(pyridin-3-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 5-propionyl-1'-(pyridin-3-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90081114
• LogD (pH = 7.4): -0.37846342
• Log P: -0.3652222
• Molar Refractivity: 101.556 cm^3
• Polarizability: 38.904102 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -2.06
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3