N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase ID: 318531
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H21FN4O2/c21-17-6-4-16(5-7-17)20(26)22-11-15-2-1-9-25(13-15)12-14-3-8-18-19(10-14)24-27-23-18/h3-8,10,15H,1-2,9,11-13H2,(H,22,26)
• InChIKey: PKOKPMODKQPYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-piperidinyl]methyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.011850976
• LogD (pH = 7.4): 1.7513456
• Log P: 2.7937236
• Molar Refractivity: 101.1092 cm^3
• Polarizability: 38.740868 Å^3
• Polar Surface Area: 71.26 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: 3.29
• LOG S: -3.82
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5