4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase ID: 475869
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2nc(sc2)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1csc(n1)C
• InChI: InChI=1S/C21H25N3O3S/c1-14-23-17(13-28-14)12-22-20(25)15-4-6-18(7-5-15)27-19-8-10-24(11-9-19)21(26)16-2-3-16/h4-7,13,16,19H,2-3,8-12H2,1H3,(H,22,25)
• InChIKey: CWZUSITXWCIMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• Synonyms: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5101959
• LogD (pH = 7.4): 1.5111775
• Log P: 1.51119
• Molar Refractivity: 107.3573 cm^3
• Polarizability: 41.16667 Å^3
• Polar Surface Area: 71.53 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: 0.89
• LOG S: -5.11
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6