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

• ChemBase ID: 687048
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ncccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccccn1)N1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(24-10-4-1-5-11-24)18-15-25(22-21-18)17-7-12-23(13-8-17)14-16-6-2-3-9-20-16/h2-3,6,9,15,17H,1,4-5,7-8,10-14H2
• InChIKey: CATKBYQGUPLICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.60027164
• LogD (pH = 7.4): 0.9283045
• Log P: 1.1695176
• Molar Refractivity: 111.3448 cm^3
• Polarizability: 38.050156 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.59
• LOG S: -2.59
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4