N-(5-cyano-1,3-thiazol-2-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase ID: 699724
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c1(NC(=O)c2cc(CN3CC=CCC3)ccc2)ncc(s1)C#N
• Canonical SMILES: N#Cc1cnc(s1)NC(=O)c1cccc(c1)CN1CCC=CC1
• InChI: InChI=1S/C17H16N4OS/c18-10-15-11-19-17(23-15)20-16(22)14-6-4-5-13(9-14)12-21-7-2-1-3-8-21/h1-2,4-6,9,11H,3,7-8,12H2,(H,19,20,22)
• InChIKey: CBBNJMODOPSYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyano-1,3-thiazol-2-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(5-cyano-1,3-thiazol-2-yl)-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)benzamide
• Synonyms: N-(5-cyano-1,3-thiazol-2-yl)-3-(3,6-dihydropyridin-1(2H)-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.026989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8229407
• LogD (pH = 7.4): 2.5216303
• Log P: 2.9824576
• Molar Refractivity: 93.4262 cm^3
• Polarizability: 34.178276 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.83
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4