2-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]oxy}-N-tert-butyl-5-chlorobenzamide

• ChemBase ID: 480741
• Molecular Formular: C23H27ClN4O3
• Molecular Mass: 442.93848
• Monoisotopic Mass: 442.17716842
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(Cc3cc4c(non4)cc3)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C23H27ClN4O3/c1-23(2,3)25-22(29)18-13-16(24)5-7-21(18)30-17-8-10-28(11-9-17)14-15-4-6-19-20(12-15)27-31-26-19/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,25,29)
• InChIKey: SZCHYUPYIRRSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2507677
• LogD (pH = 7.4): 3.0055137
• Log P: 3.649197
• Molar Refractivity: 121.2472 cm^3
• Polarizability: 47.14964 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.54
• LOG S: -5.15
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6