5-cyclopropanecarbonyl-1'-[(4-methyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 426743
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1nc(c[nH]1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1[nH]cc(n1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H26N6O/c1-13-10-20-16(23-13)11-24-8-5-19(6-9-24)17-15(21-12-22-17)4-7-25(19)18(26)14-2-3-14/h10,12,14H,2-9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: MOZGYTBQDFIGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.340592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.844118
• LogD (pH = 7.4): -0.4183354
• Log P: -0.31898382
• Molar Refractivity: 98.978 cm^3
• Polarizability: 37.967705 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.06
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3