5-cyclopropanecarbonyl-1'-(quinolin-4-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 539050
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccnc3c1cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C24H27N5O/c30-23(17-5-6-17)29-12-8-21-22(27-16-26-21)24(29)9-13-28(14-10-24)15-18-7-11-25-20-4-2-1-3-19(18)20/h1-4,7,11,16-17H,5-6,8-10,12-15H2,(H,26,27)
• InChIKey: BREHDPSDOHEALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5287659
• LogD (pH = 7.4): 0.3883504
• Log P: 1.7526042
• Molar Refractivity: 116.026 cm^3
• Polarizability: 46.005352 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -3.19
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3