N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-propylpiperidin-4-amine

• ChemBase ID: 758533
• Molecular Formular: C18H27FN4
• Molecular Mass: 318.4321832
• Monoisotopic Mass: 318.2219751
• SMILES: n1c2c([nH]c1CCCNC1CCN(CC1)CCC)ccc(c2)F
• Canonical SMILES: CCCN1CCC(CC1)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H27FN4/c1-2-10-23-11-7-15(8-12-23)20-9-3-4-18-21-16-6-5-14(19)13-17(16)22-18/h5-6,13,15,20H,2-4,7-12H2,1H3,(H,21,22)
• InChIKey: CIBOXRYOQMATQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-propylpiperidin-4-amine
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-propylpiperidin-4-amine
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-1-propylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7583458
• LogD (pH = 7.4): -1.1315217
• Log P: 2.4655316
• Molar Refractivity: 91.938 cm^3
• Polarizability: 36.803947 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -2.64
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7