[(5-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase ID: 439231
• Molecular Formular: C20H26N4S
• Molecular Mass: 354.51224
• Monoisotopic Mass: 354.18781785
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2scc(c2)CN(C)C)CCCC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N4S/c1-23(2)12-15-11-16(25-14-15)13-24-10-6-5-9-19(24)20-21-17-7-3-4-8-18(17)22-20/h3-4,7-8,11,14,19H,5-6,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: QJHDNYILMGEHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• Synonyms: 1-(5-{[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.401044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5224239
• LogD (pH = 7.4): 2.733497
• Log P: 3.9151409
• Molar Refractivity: 104.7707 cm^3
• Polarizability: 41.81787 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -3.46
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5