2-ethyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 696908
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-2-17-10-15(5-6-21-17)20(26)25-8-3-4-16(11-25)19-22-7-9-24(19)12-18-13-27-14-23-18/h5-7,9-10,13-14,16H,2-4,8,11-12H2,1H3
• InChIKey: SAHMPNRLPQBYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-ethyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 2-ethyl-4-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3529382
• LogD (pH = 7.4): 1.9781315
• Log P: 2.00409
• Molar Refractivity: 105.2245 cm^3
• Polarizability: 39.89733 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.35
• LOG S: -3.59
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5