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

• ChemBase ID: 688924
• Molecular Formular: C18H21N3S
• Molecular Mass: 311.44444
• Monoisotopic Mass: 311.14561869
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cscc2)CCC1
• Canonical SMILES: C1CN(Cc2cscc2)CC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3S/c1-2-6-17-16(5-1)19-18(20-17)10-14-4-3-8-21(11-14)12-15-7-9-22-13-15/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,19,20)
• InChIKey: QLGMAMFYLYOTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15615316
• LogD (pH = 7.4): 1.7610707
• Log P: 3.6406648
• Molar Refractivity: 91.352 cm^3
• Polarizability: 36.525124 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -3.44
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4