1-(2,4-dimethoxybenzoyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase ID: 494350
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-25-17-9-10-18(19(12-17)26-2)20(24)23-11-3-4-16(13-23)22-15-7-5-14(21)6-8-15/h5-10,12,16,22H,3-4,11,13H2,1-2H3
• InChIKey: MICIWFVFYUJTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxybenzoyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2,4-dimethoxybenzoyl)-N-(4-fluorophenyl)piperidin-3-amine
• Synonyms: 1-(2,4-dimethoxybenzoyl)-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7798357
• LogD (pH = 7.4): 2.8378685
• Log P: 2.8386612
• Molar Refractivity: 99.5666 cm^3
• Polarizability: 37.08999 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.38
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3