N-(3-chloro-4-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 864504
• Molecular Formular: C20H23ClFN3O
• Molecular Mass: 375.8675232
• Monoisotopic Mass: 375.15136827
• SMILES: N1(Cc2ccncc2)CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H23ClFN3O/c21-18-13-17(2-3-19(18)22)24-20(26)4-1-15-7-11-25(12-8-15)14-16-5-9-23-10-6-16/h2-3,5-6,9-10,13,15H,1,4,7-8,11-12,14H2,(H,24,26)
• InChIKey: IWUSXWPOXRXVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4718869
• LogD (pH = 7.4): 2.1355908
• Log P: 3.5842996
• Molar Refractivity: 103.3003 cm^3
• Polarizability: 39.148514 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -4.64
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6