5-methyl-1'-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 762557
• Molecular Formular: C19H22N6S
• Molecular Mass: 366.48318
• Monoisotopic Mass: 366.16266573
• SMILES: s1c(nnc1c1ccccc1)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)c1nnc(s1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H22N6S/c1-24-10-7-15-16(21-13-20-15)19(24)8-11-25(12-9-19)18-23-22-17(26-18)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,21)
• InChIKey: ARGLXZFSPYWNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methyl-1'-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-methyl-1'-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9269273
• LogD (pH = 7.4): 2.0839455
• Log P: 2.2389724
• Molar Refractivity: 116.2263 cm^3
• Polarizability: 39.775585 Å^3
• Polar Surface Area: 60.94 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: 2.26
• LOG S: -2.79
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2