3-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 388199
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H24N4OS/c24-19(17-13-21-18(25-17)14-22-9-3-4-10-22)23-11-2-1-7-16(23)15-6-5-8-20-12-15/h5-6,8,12-13,16H,1-4,7,9-11,14H2
• InChIKey: GLEJIBBFIBIUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-2-yl}pyridine
• Synonyms: 3-(1-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperidin-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78002524
• LogD (pH = 7.4): 1.8459431
• Log P: 1.899765
• Molar Refractivity: 99.6009 cm^3
• Polarizability: 38.137207 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: -1.42
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4