methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[2-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 419187
• Molecular Formular: C18H24N2OS
• Molecular Mass: 316.46096
• Monoisotopic Mass: 316.1609344
• SMILES: s1c(ccc1CN(CCc1ncccc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)CCc1ccccn1
• InChI: InChI=1S/C18H24N2OS/c1-20(12-10-15-6-2-4-11-19-15)14-16-8-9-18(22-16)17-7-3-5-13-21-17/h2,4,6,8-9,11,17H,3,5,7,10,12-14H2,1H3
• InChIKey: PPUBUBNEFOVJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• Synonyms: N-methyl-2-pyridin-2-yl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.56713045
• LogD (pH = 7.4): 2.2915156
• Log P: 3.5711586
• Molar Refractivity: 91.2869 cm^3
• Polarizability: 35.65868 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -1.58
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6