N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide

• ChemBase ID: 604128
• Molecular Formular: C28H31FN2OS
• Molecular Mass: 462.6219432
• Monoisotopic Mass: 462.21411284
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C2Cc3c(C2)cccc3)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C28H31FN2OS/c1-30(28(32)24-12-15-33-19-24)27(18-23-8-4-5-9-26(23)29)20-10-13-31(14-11-20)25-16-21-6-2-3-7-22(21)17-25/h2-9,12,15,19-20,25,27H,10-11,13-14,16-18H2,1H3
• InChIKey: GYTIBLUGHYNVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• Synonyms: N-[1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0
• Log P: 4.8
• LOG S: -6.15
• Polar Surface Area: 23.55 Å^2

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5017116
• LogD (pH = 7.4): 3.8410945
• Log P: 5.8674803
• Molar Refractivity: 133.9063 cm^3
• Polarizability: 50.828346 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6