N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide

• ChemBase ID: 488381
• Molecular Formular: C24H31FN2O2S
• Molecular Mass: 430.5785432
• Monoisotopic Mass: 430.20902746
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)Cc1sccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cc1cccs1
• InChI: InChI=1S/C24H31FN2O2S/c25-23-8-2-1-5-20(23)17-26-11-9-19(10-12-26)16-27(18-21-6-3-13-29-21)24(28)15-22-7-4-14-30-22/h1-2,4-5,7-8,14,19,21H,3,6,9-13,15-18H2
• InChIKey: VQRJVXCUPBSDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4477001
• LogD (pH = 7.4): 3.2142847
• Log P: 3.937456
• Molar Refractivity: 119.2239 cm^3
• Polarizability: 45.981606 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: 4.13
• LOG S: -4.19
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8