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

• ChemBase ID: 551335
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: n1c(sc(c1C)C)CNC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H27N3O3S/c1-14-15(2)29-20(24-14)13-23-21(26)17-4-3-5-19(12-17)28-18-8-10-25(11-9-18)22(27)16-6-7-16/h3-5,12,16,18H,6-11,13H2,1-2H3,(H,23,26)
• InChIKey: LWEUWYLGXXNHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(dimethyl-1,3-thiazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(dimethyl-1,3-thiazol-2-yl)methyl]benzamide
• Synonyms: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.15645
• LogD (pH = 7.4): 2.1570432
• Log P: 2.1570508
• Molar Refractivity: 112.4136 cm^3
• Polarizability: 42.924084 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: 1.33
• LOG S: -5.68
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6