3-chloro-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 489960
• Molecular Formular: C14H16ClN3S
• Molecular Mass: 293.81494
• Monoisotopic Mass: 293.07534621
• SMILES: N1(C(c2nccs2)CCCC1)Cc1c(Cl)cncc1
• Canonical SMILES: Clc1cnccc1CN1CCCCC1c1nccs1
• InChI: InChI=1S/C14H16ClN3S/c15-12-9-16-5-4-11(12)10-18-7-2-1-3-13(18)14-17-6-8-19-14/h4-6,8-9,13H,1-3,7,10H2
• InChIKey: RQQKQWRMXPVHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-chloro-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyridine
• Synonyms: 3-chloro-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0989735
• LogD (pH = 7.4): 2.797065
• Log P: 2.8197696
• Molar Refractivity: 78.2839 cm^3
• Polarizability: 30.535686 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -2.6
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3