3-(1H-imidazol-1-ylmethyl)-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase ID: 341708
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: s1c(ccc1C)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C15H21N3S/c1-13-4-5-15(19-13)11-17-7-2-3-14(9-17)10-18-8-6-16-12-18/h4-6,8,12,14H,2-3,7,9-11H2,1H3
• InChIKey: BYOOBDCJTQSZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-[(5-methyl-2-thienyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.84205365
• LogD (pH = 7.4): 0.82722676
• Log P: 2.8906307
• Molar Refractivity: 80.6386 cm^3
• Polarizability: 30.753122 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -2.07
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4