2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 524619
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(C(=O)C2CN(Cc3ncccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H20N2OS/c1-13-7-10-21-17(13)16(20)14-5-4-9-19(11-14)12-15-6-2-3-8-18-15/h2-3,6-8,10,14H,4-5,9,11-12H2,1H3
• InChIKey: UKFSVMPQCDZPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyridine
• Synonyms: (3-methyl-2-thienyl)[1-(2-pyridinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577691
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.010054
• LogD (pH = 7.4): 3.1168356
• Log P: 3.1880019
• Molar Refractivity: 85.8977 cm^3
• Polarizability: 33.18455 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -2.65
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4