2-methoxy-1-[1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 487426
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1ncccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-26-13-17(25)24-9-5-16-18(22-14-21-16)19(24)6-10-23(11-7-19)12-15-4-2-3-8-20-15/h2-4,8,14H,5-7,9-13H2,1H3,(H,21,22)
• InChIKey: VQHBBJRADRLYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[1'-(pyridin-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3284497
• LogD (pH = 7.4): -0.685183
• Log P: -0.49516875
• Molar Refractivity: 98.4798 cm^3
• Polarizability: 38.066063 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.59
• LOG S: -1.3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4