N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)thiophene-3-carboxamide

• ChemBase ID: 555254
• Molecular Formular: C21H27FN2O2S
• Molecular Mass: 390.5146832
• Monoisotopic Mass: 390.17772733
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)cscc1
• Canonical SMILES: COCCN(C(=O)c1ccsc1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O2S/c1-26-12-11-24(21(25)19-8-13-27-16-19)14-17-6-9-23(10-7-17)15-18-4-2-3-5-20(18)22/h2-5,8,13,16-17H,6-7,9-12,14-15H2,1H3
• InChIKey: QYRCLCRVLKPZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8695309
• LogD (pH = 7.4): 2.6361156
• Log P: 3.3592865
• Molar Refractivity: 108.1772 cm^3
• Polarizability: 40.990856 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.32
• LOG S: -3.57
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7