3-{4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 578747
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cnccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)C(=O)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H22N6O2/c25-17(14-4-3-7-19-12-14)23-10-5-15(6-11-23)24-13-16(20-21-24)18(26)22-8-1-2-9-22/h3-4,7,12-13,15H,1-2,5-6,8-11H2
• InChIKey: MSZHTHNDMNOBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.004873163
• LogD (pH = 7.4): 1.0028109E-5
• Log P: 7.272633E-5
• Molar Refractivity: 107.5951 cm^3
• Polarizability: 35.80913 Å^3
• Polar Surface Area: 84.22 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: -2.19
• LOG S: -1.22
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3