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

• ChemBase ID: 372010
• Molecular Formular: C18H19ClFN3O
• Molecular Mass: 347.8143632
• Monoisotopic Mass: 347.12006814
• SMILES: c1(C(=O)NC2CN(Cc3ncccc3)CCC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H19ClFN3O/c19-17-10-13(20)6-7-16(17)18(24)22-15-5-3-9-23(12-15)11-14-4-1-2-8-21-14/h1-2,4,6-8,10,15H,3,5,9,11-12H2,(H,22,24)
• InChIKey: ZIYJGWUFIUNUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8042845
• LogD (pH = 7.4): 2.8124073
• Log P: 2.8667905
• Molar Refractivity: 92.2181 cm^3
• Polarizability: 35.270466 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.87
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4