N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 355722
• Molecular Formular: C24H31FN2OS
• Molecular Mass: 414.5791432
• Monoisotopic Mass: 414.21411284
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)c2c(sc1)CCCC2
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C24H31FN2OS/c1-26(24(28)22-17-29-23-5-3-2-4-21(22)23)16-19-11-14-27(15-12-19)13-10-18-6-8-20(25)9-7-18/h6-9,17,19H,2-5,10-16H2,1H3
• InChIKey: MZCCUKDJGGPYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.107133
• LogD (pH = 7.4): 3.7252374
• Log P: 5.279617
• Molar Refractivity: 119.309 cm^3
• Polarizability: 44.837894 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.7
• LOG S: -5.68
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6