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

• ChemBase ID: 826114
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: C(=O)(N1CCC(N2CCC(CC2)c2ccncc2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H26N4O/c26-21(20-3-1-2-10-23-20)25-15-8-19(9-16-25)24-13-6-18(7-14-24)17-4-11-22-12-5-17/h1-5,10-12,18-19H,6-9,13-16H2
• InChIKey: ORJFFWPCYWOVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-4-yl}pyridine
• Synonyms: 4-pyridin-4-yl-1'-(pyridin-2-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8930204
• LogD (pH = 7.4): -0.28157657
• Log P: 1.519739
• Molar Refractivity: 102.4807 cm^3
• Polarizability: 39.37028 Å^3
• Polar Surface Area: 49.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.74
• LOG S: -1.09
• Polar Surface Area: 49.33 Å^2