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

• ChemBase ID: 786421
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C23H29N5/c1-2-12-28-13-8-21-22(26-17-25-21)23(28)9-14-27(15-10-23)16-18-7-11-24-20-6-4-3-5-19(18)20/h3-7,11,17H,2,8-10,12-16H2,1H3,(H,25,26)
• InChIKey: XUGJVSXYCBGXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.169626
• LogD (pH = 7.4): 1.5494827
• Log P: 2.625244
• Molar Refractivity: 113.6282 cm^3
• Polarizability: 45.18393 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -2.97
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4