2,4-dichloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]benzamide

• ChemBase ID: 452838
• Molecular Formular: C16H20Cl2N2O
• Molecular Mass: 327.2488
• Monoisotopic Mass: 326.09526863
• SMILES: c1(C(=O)NC(C2=CCCN(C2)C)CC)c(cc(cc1)Cl)Cl
• Canonical SMILES: CCC(C1=CCCN(C1)C)NC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O/c1-3-15(11-5-4-8-20(2)10-11)19-16(21)13-7-6-12(17)9-14(13)18/h5-7,9,15H,3-4,8,10H2,1-2H3,(H,19,21)
• InChIKey: ZGMKCXQZMNUIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]benzamide
• IUPAC Traditional name: 2,4-dichloro-N-[1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)propyl]benzamide
• Synonyms: 2,4-dichloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.524306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65226495
• LogD (pH = 7.4): 2.4069235
• Log P: 3.5104375
• Molar Refractivity: 89.4736 cm^3
• Polarizability: 34.05649 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.66
• LOG S: -4.71
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4