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

• ChemBase ID: 767914
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: c12c(CN3CC(CNC(=O)c4c(Cl)cccc4)CCC3)cccc1non2
• Canonical SMILES: O=C(c1ccccc1Cl)NCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C20H21ClN4O2/c21-17-8-2-1-7-16(17)20(26)22-11-14-5-4-10-25(12-14)13-15-6-3-9-18-19(15)24-27-23-18/h1-3,6-9,14H,4-5,10-13H2,(H,22,26)
• InChIKey: LDXIRLUHHCBEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.607568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.281381
• LogD (pH = 7.4): 2.006224
• Log P: 3.2550662
• Molar Refractivity: 105.6976 cm^3
• Polarizability: 40.965706 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: 2.76
• LOG S: -4.36
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5