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

• ChemBase ID: 641411
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(N1CC(Cn2nnc(c2)C2CC2)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H25N5O2/c1-2-26-18-16(6-3-9-20-18)19(25)23-10-4-5-14(11-23)12-24-13-17(21-22-24)15-7-8-15/h3,6,9,13-15H,2,4-5,7-8,10-12H2,1H3
• InChIKey: IQNHRSDVAMHCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1172874
• LogD (pH = 7.4): 2.1173499
• Log P: 2.1173506
• Molar Refractivity: 109.7895 cm^3
• Polarizability: 37.219288 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -3.48
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8