N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-methoxy-N-methylbenzamide

• ChemBase ID: 517118
• Molecular Formular: C23H29FN2O2
• Molecular Mass: 384.4869632
• Monoisotopic Mass: 384.2213064
• SMILES: C(=O)(c1c(OC)cccc1)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: COc1ccccc1C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C23H29FN2O2/c1-25(23(27)21-8-3-4-9-22(21)28-2)17-19-11-14-26(15-12-19)13-10-18-6-5-7-20(24)16-18/h3-9,16,19H,10-15,17H2,1-2H3
• InChIKey: HEDLBSDKEKGVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-methoxy-N-methylbenzamide
• IUPAC Traditional name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-methoxy-N-methylbenzamide
• Synonyms: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-2-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82762843
• LogD (pH = 7.4): 2.5659783
• Log P: 3.7568102
• Molar Refractivity: 111.2461 cm^3
• Polarizability: 42.217648 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -4.15
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6