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

• ChemBase ID: 592300
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)22-9-4-14-15(20-12-19-14)17(22)5-10-21(11-6-17)16(23)13-2-7-18-8-3-13/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,19,20)
• InChIKey: DGRAWKCFIOLVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9987222
• LogD (pH = 7.4): -1.5625318
• Log P: -1.5508846
• Molar Refractivity: 96.4787 cm^3
• Polarizability: 37.331345 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.01
• LOG S: -2.38
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 1