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

• ChemBase ID: 515043
• Molecular Formular: C21H27ClN2O2S
• Molecular Mass: 406.96928
• Monoisotopic Mass: 406.14817679
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(Cc3cscc3)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C21H27ClN2O2S/c1-21(2,3)23-20(25)18-12-16(22)4-5-19(18)26-17-6-9-24(10-7-17)13-15-8-11-27-14-15/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,23,25)
• InChIKey: KOHZHFYMZVEJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4963379
• LogD (pH = 7.4): 3.2694237
• Log P: 4.0796165
• Molar Refractivity: 112.2762 cm^3
• Polarizability: 43.161392 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.57
• LOG S: -5.22
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6