N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 421192
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)C
• Canonical SMILES: Cc1sc(c(n1)C(NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C)C
• InChI: InChI=1S/C25H30N4O2S/c1-17(24-18(2)32-19(3)28-24)27-25(30)20-7-9-22(10-8-20)31-23-11-14-29(15-12-23)16-21-6-4-5-13-26-21/h4-10,13,17,23H,11-12,14-16H2,1-3H3,(H,27,30)
• InChIKey: DMFQYRQSXUSKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Log P: 3.3073971
• Molar Refractivity: 127.1706 cm^3
• Polarizability: 48.945942 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.958453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6419001
• LogD (pH = 7.4): 3.1102078

供应商提供(Chembridge)

• Log P: 2.98
• LOG S: -5.89
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1