2-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 367648
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: c1(N2CCN(C[C@H]3[C@@H]4N(CCC3)CCCC4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N5/c21-15-17-5-3-8-22-20(17)25-13-11-23(12-14-25)16-18-6-4-10-24-9-2-1-7-19(18)24/h3,5,8,18-19H,1-2,4,6-7,9-14,16H2/t18-,19+/m0/s1
• InChIKey: DIAJCVSSLNTPCJ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4931715
• LogD (pH = 7.4): 0.43617636
• Log P: 2.6003873
• Molar Refractivity: 102.3974 cm^3
• Polarizability: 39.057777 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -2.18
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3