3-({ethyl[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 833961
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(CC1(O)CNCCC1)CC
• Canonical SMILES: CCN(CC1(O)CCCNC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H28N4O2/c1-3-22(13-18(23)8-4-9-19-12-18)10-7-17-20-15-6-5-14(24-2)11-16(15)21-17/h5-6,11,19,23H,3-4,7-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: DNVXFWFKLJQBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.743489
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.7201424
• LogD (pH = 7.4): -1.8335105
• Log P: 1.0450444
• Molar Refractivity: 94.8669 cm^3
• Polarizability: 38.44703 Å^3
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.99
• LOG S: -2.32
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 7