N-[3-(methylsulfanyl)propyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 576338
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: c1(C(=O)NCCCSC)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: CSCCCNC(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O2S/c1-28-16-6-13-24-22(26)20-8-2-3-9-21(20)27-19-10-14-25(15-11-19)17-18-7-4-5-12-23-18/h2-5,7-9,12,19H,6,10-11,13-17H2,1H3,(H,24,26)
• InChIKey: RLMUHEWMXZUBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[3-(methylthio)propyl]-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90408283
• LogD (pH = 7.4): 2.3353434
• Log P: 2.513206
• Molar Refractivity: 115.7182 cm^3
• Polarizability: 44.805634 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -5.15
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8