N-(1-{1-[(2-chloro-5-fluorophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}propyl)-N-methylacetamide

• ChemBase ID: 682761
• Molecular Formular: C18H24ClFN2O
• Molecular Mass: 338.8473632
• Monoisotopic Mass: 338.1561193
• SMILES: C1(=CCCN(C1)Cc1c(ccc(c1)F)Cl)C(N(C(=O)C)C)CC
• Canonical SMILES: CCC(N(C(=O)C)C)C1=CCCN(C1)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C18H24ClFN2O/c1-4-18(21(3)13(2)23)14-6-5-9-22(11-14)12-15-10-16(20)7-8-17(15)19/h6-8,10,18H,4-5,9,11-12H2,1-3H3
• InChIKey: IIPLBIPRFNQQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-chloro-5-fluorophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}propyl)-N-methylacetamide
• IUPAC Traditional name: N-(1-{1-[(2-chloro-5-fluorophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}propyl)-N-methylacetamide
• Synonyms: N-{1-[1-(2-chloro-5-fluorobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]propyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4360807
• LogD (pH = 7.4): 2.928615
• Log P: 3.1430695
• Molar Refractivity: 93.724 cm^3
• Polarizability: 35.714214 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -4.29
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5