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

• ChemBase ID: 498138
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C(=O)(C1CN(C2CCN(c3c(C#N)cccn3)CC2)CCC1)N1CCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c22-15-17-5-3-9-23-20(17)24-13-7-19(8-14-24)26-12-4-6-18(16-26)21(27)25-10-1-2-11-25/h3,5,9,18-19H,1-2,4,6-8,10-14,16H2
• InChIKey: LQUBFTKTVGVWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7581527
• LogD (pH = 7.4): -0.4395907
• Log P: 1.6162022
• Molar Refractivity: 107.2004 cm^3
• Polarizability: 40.575306 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: 1.9
• LOG S: -3.77
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 3