N,2-dimethyl-N-{1-[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

• ChemBase ID: 833878
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C(=O)(N(C(C1=CCCN(C1)Cc1ncccc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1C)C)C1=CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O/c1-17-9-4-5-12-21(17)22(26)24(3)18(2)19-10-8-14-25(15-19)16-20-11-6-7-13-23-20/h4-7,9-13,18H,8,14-16H2,1-3H3
• InChIKey: SQYHLWOGVVKEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-{1-[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide
• IUPAC Traditional name: N,2-dimethyl-N-{1-[1-(pyridin-2-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}benzamide
• Synonyms: N,2-dimethyl-N-{1-[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3972552
• LogD (pH = 7.4): 2.8901415
• Log P: 3.1051958
• Molar Refractivity: 107.2114 cm^3
• Polarizability: 40.770687 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -2.32
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5