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

• ChemBase ID: 830232
• Molecular Formular: C18H30N4O2S
• Molecular Mass: 366.5214
• Monoisotopic Mass: 366.20894722
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CC1CCCCC1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)CC1CCCCC1)nc[nH]2
• InChI: InChI=1S/C18H30N4O2S/c1-25(23,24)22-10-7-16-17(20-14-19-16)18(22)8-11-21(12-9-18)13-15-5-3-2-4-6-15/h14-15H,2-13H2,1H3,(H,19,20)
• InChIKey: KKWOMGPMHXZEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6818235
• LogD (pH = 7.4): -0.81494594
• Log P: 0.7000023
• Molar Refractivity: 99.4389 cm^3
• Polarizability: 39.422935 Å^3
• Polar Surface Area: 69.3 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: 2.27
• LOG S: -2.8
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2