3-({[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 741615
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: n1c2c([nH]c1CCCNCC1(O)CNCCC1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCCNCC1(O)CCCNC1
• InChI: InChI=1S/C18H28N4O/c1-13-6-7-15-17(14(13)2)22-16(21-15)5-3-9-19-11-18(23)8-4-10-20-12-18/h6-7,19-20,23H,3-5,8-12H2,1-2H3,(H,21,22)
• InChIKey: JQOPLHYGRKBDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]amino}methyl)piperidin-3-ol
• Synonyms: 3-({[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.22329
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.8939996
• LogD (pH = 7.4): -1.6931826
• Log P: 1.7783638
• Molar Refractivity: 93.1978 cm^3
• Polarizability: 37.635654 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.71
• LOG S: -1.96
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 6