5-methyl-N-[2-(methylsulfanyl)ethyl]-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 423321
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: c1(c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2S/c1-17-3-4-21(20(15-17)22(26)24-11-14-28-2)27-19-7-12-25(13-8-19)16-18-5-9-23-10-6-18/h3-6,9-10,15,19H,7-8,11-14,16H2,1-2H3,(H,24,26)
• InChIKey: JYDQICVAFOXAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(methylsulfanyl)ethyl]-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 5-methyl-N-[2-(methylsulfanyl)ethyl]-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 5-methyl-N-[2-(methylthio)ethyl]-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28592739
• LogD (pH = 7.4): 2.0484886
• Log P: 2.7292883
• Molar Refractivity: 116.5702 cm^3
• Polarizability: 44.726784 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.8
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7