N-tert-butyl-5-chloro-2-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 679925
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(Cc3cnccc3)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28ClN3O2/c1-22(2,3)25-21(27)19-13-17(23)6-7-20(19)28-18-8-11-26(12-9-18)15-16-5-4-10-24-14-16/h4-7,10,13-14,18H,8-9,11-12,15H2,1-3H3,(H,25,27)
• InChIKey: XQEGHVZEWHYJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-5-chloro-2-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-tert-butyl-5-chloro-2-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(tert-butyl)-5-chloro-2-{[1-(3-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7679154
• LogD (pH = 7.4): 2.5070288
• Log P: 3.081502
• Molar Refractivity: 113.0135 cm^3
• Polarizability: 43.60322 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: -4.88
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6