2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 600956
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(c2c(C(=O)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-20-19(26)16-7-4-10-21-18(16)24-11-8-15(9-12-24)25-13-17(22-23-25)14-5-2-3-6-14/h4,7,10,13-15H,2-3,5-6,8-9,11-12H2,1H3,(H,20,26)
• InChIKey: XCIOTWANUSEYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• Synonyms: 2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0429966
• LogD (pH = 7.4): 2.1873431
• Log P: 2.1895616
• Molar Refractivity: 112.5924 cm^3
• Polarizability: 37.588223 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.49
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4