N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 343529
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: n1c(scc1C)CNC(=O)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C23H32N4O2S/c1-17-16-30-22(25-17)15-24-23(28)18-4-3-5-21(14-18)29-20-8-12-27(13-9-20)19-6-10-26(2)11-7-19/h3-5,14,16,19-20H,6-13,15H2,1-2H3,(H,24,28)
• InChIKey: XLNYSJIBEVAZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4485266
• LogD (pH = 7.4): -0.8864138
• Log P: 1.5313057
• Molar Refractivity: 121.138 cm^3
• Polarizability: 46.65885 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -4.23
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6