5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 765695
• Molecular Formular: C19H25N5S
• Molecular Mass: 355.5003
• Monoisotopic Mass: 355.18306683
• SMILES: c1(ncc(s1)CN1CC(Cc2nc3c([nH]2)cccc3)CCC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H25N5S/c1-23(2)19-20-11-15(25-19)13-24-9-5-6-14(12-24)10-18-21-16-7-3-4-8-17(16)22-18/h3-4,7-8,11,14H,5-6,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: RMBDQUKKIGJAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13181767
• LogD (pH = 7.4): 2.027622
• Log P: 3.443749
• Molar Refractivity: 103.1406 cm^3
• Polarizability: 40.441124 Å^3
• Polar Surface Area: 48.05 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: 2.13
• LOG S: -2.6
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5