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

• ChemBase ID: 457336
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: N1(C(=O)CSC)CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H25N3O3S/c1-28-15-20(25)24-10-7-18(8-11-24)27-19-6-2-5-17(12-19)21(26)23-14-16-4-3-9-22-13-16/h2-6,9,12-13,18H,7-8,10-11,14-15H2,1H3,(H,23,26)
• InChIKey: VFLHLMQSPXBXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1914383
• LogD (pH = 7.4): 1.262953
• Log P: 1.2639667
• Molar Refractivity: 111.1545 cm^3
• Polarizability: 42.651764 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -4.61
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6