methyl 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-4-carboxylate

• ChemBase ID: 323694
• Molecular Formular: C17H18ClFN4O3
• Molecular Mass: 380.8012232
• Monoisotopic Mass: 380.10514636
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN4O3/c1-26-17(25)11-4-6-22(7-5-11)16(24)15-10-23(21-20-15)9-12-2-3-13(19)8-14(12)18/h2-3,8,10-11H,4-7,9H2,1H3
• InChIKey: MFTYPJLYBJPWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine-4-carboxylate
• Synonyms: methyl 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3942971
• LogD (pH = 7.4): 2.3942971
• Log P: 2.3942971
• Molar Refractivity: 104.603 cm^3
• Polarizability: 35.123146 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.07
• LOG S: -4.01
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4