2-(2H-1,2,3-benzotriazol-2-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide

• ChemBase ID: 670033
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c21-17-8-2-1-6-15(17)12-25-11-5-7-16(13-25)22-20(27)14-26-23-18-9-3-4-10-19(18)24-26/h1-4,6,8-10,16H,5,7,11-14H2,(H,22,27)
• InChIKey: PARVIFXEIIJAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0283073
• LogD (pH = 7.4): 2.519279
• Log P: 2.7326841
• Molar Refractivity: 112.459 cm^3
• Polarizability: 39.743942 Å^3
• Polar Surface Area: 63.05 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: 3.71
• LOG S: -3.39
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5