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

• ChemBase ID: 713006
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H29N3O2S/c1-17(16-28-2)25-12-9-20(10-13-25)27-21-8-5-6-18(14-21)22(26)24-15-19-7-3-4-11-23-19/h3-8,11,14,17,20H,9-10,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: NLUWWWSDVXSKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46474218
• LogD (pH = 7.4): 1.1803969
• Log P: 2.7139137
• Molar Refractivity: 115.4256 cm^3
• Polarizability: 44.803932 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: -4.88
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7