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

• ChemBase ID: 463694
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: N1(C(=O)CCSC)CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H27N3O3S/c1-29-13-9-21(26)25-11-7-19(8-12-25)28-20-6-2-5-18(14-20)22(27)24-16-17-4-3-10-23-15-17/h2-6,10,14-15,19H,7-9,11-13,16H2,1H3,(H,24,27)
• InChIKey: SPWAYYAVSUFVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6360068
• LogD (pH = 7.4): 1.7075218
• Log P: 1.7085353
• Molar Refractivity: 115.7555 cm^3
• Polarizability: 44.48814 Å^3
• Polar Surface Area: 71.53 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: 1.48
• LOG S: -5.11
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7