N-{1-[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]propan-2-yl}-2-methylbenzamide

• ChemBase ID: 575246
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C(=O)(NC(CC1=CCCN(C1)CC(=O)N)C)c1c(C)cccc1
• Canonical SMILES: CC(NC(=O)c1ccccc1C)CC1=CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H25N3O2/c1-13-6-3-4-8-16(13)18(23)20-14(2)10-15-7-5-9-21(11-15)12-17(19)22/h3-4,6-8,14H,5,9-12H2,1-2H3,(H2,19,22)(H,20,23)
• InChIKey: LGBBTLQNSRAERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]propan-2-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{1-[1-(carbamoylmethyl)-5,6-dihydro-2H-pyridin-3-yl]propan-2-yl}-2-methylbenzamide
• Synonyms: N-{2-[1-(2-amino-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]-1-methylethyl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46759498
• LogD (pH = 7.4): 1.0329676
• Log P: 1.2529491
• Molar Refractivity: 93.043 cm^3
• Polarizability: 35.104584 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.0
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6