6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 747699
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C(=O)(C1CN(C2CCN(c3ncc(C#N)cc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c22-14-17-5-6-20(23-15-17)24-12-7-19(8-13-24)26-11-3-4-18(16-26)21(27)25-9-1-2-10-25/h5-6,15,18-19H,1-4,7-13,16H2
• InChIKey: IXAIBNURZITPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7741867
• LogD (pH = 7.4): -0.50439566
• Log P: 1.6162022
• Molar Refractivity: 107.2004 cm^3
• Polarizability: 40.57336 Å^3
• Polar Surface Area: 63.47 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: 2.14
• LOG S: -3.97
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 3