N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-(propan-2-yl)piperidin-4-amine

• ChemBase ID: 788414
• Molecular Formular: C16H23ClN4
• Molecular Mass: 306.83362
• Monoisotopic Mass: 306.16112444
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CNC1CCN(CC1)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CNC1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H23ClN4/c1-11(2)21-7-5-13(6-8-21)18-10-16-19-14-4-3-12(17)9-15(14)20-16/h3-4,9,11,13,18H,5-8,10H2,1-2H3,(H,19,20)
• InChIKey: UUAYDCQGVWQTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-(propan-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-isopropylpiperidin-4-amine
• Synonyms: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-1-isopropylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.39669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2073903
• LogD (pH = 7.4): -0.1774024
• Log P: 2.1365914
• Molar Refractivity: 86.9668 cm^3
• Polarizability: 35.421806 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -2.67
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4