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

• ChemBase ID: 393175
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)Nc2c(C(=O)OC)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C19H23N5O3/c1-27-18(25)15-4-2-3-5-16(15)20-19(26)23-10-8-14(9-11-23)24-12-17(21-22-24)13-6-7-13/h2-5,12-14H,6-11H2,1H3,(H,20,26)
• InChIKey: OWUWRTBMIHPJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.81337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7462687
• LogD (pH = 7.4): 2.7462568
• Log P: 2.7462728
• Molar Refractivity: 112.1885 cm^3
• Polarizability: 37.694202 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -2.94
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5