N-[2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase ID: 393958
• Molecular Formular: C26H34FN3O3S
• Molecular Mass: 487.6298632
• Monoisotopic Mass: 487.23049118
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(C(N(C(=O)CCSC)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1noc2c1CCCC2)Cc1ccccc1F)C
• InChI: InChI=1S/C26H34FN3O3S/c1-29(24(31)13-16-34-2)22(17-19-7-3-5-9-21(19)27)18-11-14-30(15-12-18)26(32)25-20-8-4-6-10-23(20)33-28-25/h3,5,7,9,18,22H,4,6,8,10-17H2,1-2H3
• InChIKey: RWCZRHYSWRUJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• Synonyms: N-{2-(2-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2260294
• LogD (pH = 7.4): 4.22603
• Log P: 4.22603
• Molar Refractivity: 134.3892 cm^3
• Polarizability: 50.563557 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -5.87
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7