1'-[(3-chlorophenyl)methyl]-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 657415
• Molecular Formular: C21H25ClN4O
• Molecular Mass: 384.9024
• Monoisotopic Mass: 384.17168912
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H25ClN4O/c22-17-3-1-2-15(12-17)13-25-10-7-21(8-11-25)19-18(23-14-24-19)6-9-26(21)20(27)16-4-5-16/h1-3,12,14,16H,4-11,13H2,(H,23,24)
• InChIKey: SKKDTJREQKNAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(3-chlorophenyl)methyl]-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(3-chlorophenyl)methyl]-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(3-chlorobenzyl)-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2569802
• LogD (pH = 7.4): 1.6793828
• Log P: 2.1989942
• Molar Refractivity: 106.9095 cm^3
• Polarizability: 41.24212 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.69
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3