5-methanesulfonyl-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 530060
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)Cc1cnccc1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)Cc1cccnc1)nc[nH]2
• InChI: InChI=1S/C17H23N5O2S/c1-25(23,24)22-8-4-15-16(20-13-19-15)17(22)5-9-21(10-6-17)12-14-3-2-7-18-11-14/h2-3,7,11,13H,4-6,8-10,12H2,1H3,(H,19,20)
• InChIKey: CTXYXERGRVUOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methanesulfonyl-1'-(pyridin-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(methylsulfonyl)-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0162318
• LogD (pH = 7.4): -1.2110271
• Log P: -0.90748024
• Molar Refractivity: 96.1496 cm^3
• Polarizability: 37.803406 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -0.51
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2