2-chloro-4-fluoro-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide

• ChemBase ID: 406191
• Molecular Formular: C21H24ClFN2O
• Molecular Mass: 374.8794632
• Monoisotopic Mass: 374.1561193
• SMILES: c1(C(=O)NC2CN(CCCc3ccccc3)CCC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H24ClFN2O/c22-20-14-17(23)10-11-19(20)21(26)24-18-9-5-13-25(15-18)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,18H,4-5,8-9,12-13,15H2,(H,24,26)
• InChIKey: NBMYQUXBBDQPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 2-chloro-4-fluoro-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide
• Synonyms: 2-chloro-4-fluoro-N-[1-(3-phenylpropyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9149646
• LogD (pH = 7.4): 3.6759026
• Log P: 4.736221
• Molar Refractivity: 104.2532 cm^3
• Polarizability: 39.74969 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.49
• LOG S: -4.9
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6