N-tert-butyl-5-chloro-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 441364
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H28ClN3O2/c1-22(2,3)25-21(27)19-14-17(23)4-5-20(19)28-18-8-12-26(13-9-18)15-16-6-10-24-11-7-16/h4-7,10-11,14,18H,8-9,12-13,15H2,1-3H3,(H,25,27)
• InChIKey: CFHZMGHVJLQRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-5-chloro-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-tert-butyl-5-chloro-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(tert-butyl)-5-chloro-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67749393
• LogD (pH = 7.4): 2.434407
• Log P: 3.081502
• Molar Refractivity: 113.0135 cm^3
• Polarizability: 43.60297 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -4.89
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6