methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase ID: 409741
• Molecular Formular: C17H25N3S2
• Molecular Mass: 335.5305
• Monoisotopic Mass: 335.14898982
• SMILES: n1c(csc1C)CN(Cc1scc(c1)CN1CCCCC1)C
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H25N3S2/c1-14-18-16(13-21-14)10-19(2)11-17-8-15(12-22-17)9-20-6-4-3-5-7-20/h8,12-13H,3-7,9-11H2,1-2H3
• InChIKey: JODXQQUEORZMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• Synonyms: N-methyl-1-(2-methyl-1,3-thiazol-4-yl)-N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6489813
• LogD (pH = 7.4): 1.8784639
• Log P: 3.2070894
• Molar Refractivity: 95.9148 cm^3
• Polarizability: 36.995434 Å^3
• Polar Surface Area: 19.37 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: 2.95
• LOG S: -3.16
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6