5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase ID: 548954
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cnc(C#N)cc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O2/c23-14-19-6-5-17(15-24-19)21(28)26-12-7-20(8-13-26)27-11-3-4-18(16-27)22(29)25-9-1-2-10-25/h5-6,15,18,20H,1-4,7-13,16H2
• InChIKey: KRXYFKQMPHUEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC Traditional name: 5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• Synonyms: 5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7706742
• LogD (pH = 7.4): -1.4376513
• Log P: 0.59754354
• Molar Refractivity: 110.9581 cm^3
• Polarizability: 42.2864 Å^3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -3.96
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 3