2-methyl-3-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 560975
• Molecular Formular: C18H24N2S
• Molecular Mass: 300.46156
• Monoisotopic Mass: 300.16601978
• SMILES: N1(Cc2c(nccc2)C)C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1ncccc1CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H24N2S/c1-15-16(6-4-11-19-15)14-20-12-3-2-7-17(20)9-10-18-8-5-13-21-18/h4-6,8,11,13,17H,2-3,7,9-10,12,14H2,1H3
• InChIKey: PMWFIWVTBMHTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-methyl-3-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• Synonyms: 2-methyl-3-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79201925
• LogD (pH = 7.4): 2.2512524
• Log P: 4.109058
• Molar Refractivity: 89.86 cm^3
• Polarizability: 34.897724 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.23
• LOG S: -3.46
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5