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

• ChemBase ID: 817689
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C22H29N3O2S/c1-17(16-28-2)25-11-8-20(9-12-25)27-21-7-3-6-19(13-21)22(26)24-15-18-5-4-10-23-14-18/h3-7,10,13-14,17,20H,8-9,11-12,15-16H2,1-2H3,(H,24,26)
• InChIKey: PTJFDSYHSSHUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6008103
• LogD (pH = 7.4): 1.0980862
• Log P: 2.632442
• Molar Refractivity: 115.9478 cm^3
• Polarizability: 44.803093 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: 2.74
• LOG S: -4.66
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7