3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 770007
• Molecular Formular: C23H29ClFN3O2
• Molecular Mass: 433.9466632
• Monoisotopic Mass: 433.19323308
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3c(F)cccc3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H29ClFN3O2/c1-27(2)14-11-26-23(29)17-7-8-22(20(24)15-17)30-19-9-12-28(13-10-19)16-18-5-3-4-6-21(18)25/h3-8,15,19H,9-14,16H2,1-2H3,(H,26,29)
• InChIKey: KYFHUGMDUSKQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorobenzyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -4.32

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.673979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5411302
• LogD (pH = 7.4): 1.8720015
• Log P: 3.4065614
• Molar Refractivity: 119.6003 cm^3
• Polarizability: 45.718464 Å^3
• Polar Surface Area: 44.81 Å^2