2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 435317
• Molecular Formular: C18H21N3S
• Molecular Mass: 311.44444
• Monoisotopic Mass: 311.14561869
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2c(ccs2)C)CCC1
• Canonical SMILES: Cc1ccsc1CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3S/c1-13-8-10-22-17(13)12-21-9-4-5-14(11-21)18-19-15-6-2-3-7-16(15)20-18/h2-3,6-8,10,14H,4-5,9,11-12H2,1H3,(H,19,20)
• InChIKey: ICLIZBCHRBQNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-methyl-2-thienyl)methyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.283048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5313795
• LogD (pH = 7.4): 1.8820368
• Log P: 4.175878
• Molar Refractivity: 91.5252 cm^3
• Polarizability: 36.44082 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.78
• LOG S: -3.69
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3