1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase ID: 500096
• Molecular Formular: C23H27FN4O
• Molecular Mass: 394.4850832
• Monoisotopic Mass: 394.21688972
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2)F)Cc1ccccc1
• InChI: InChI=1S/C23H27FN4O/c1-27(15-17-6-3-2-4-7-17)19-8-5-13-28(16-19)23(29)12-11-22-25-20-10-9-18(24)14-21(20)26-22/h2-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1H3,(H,25,26)
• InChIKey: PJOIHBWFIDSCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• Synonyms: N-benzyl-1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.901179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09264426
• LogD (pH = 7.4): 1.8326011
• Log P: 3.1992252
• Molar Refractivity: 111.9774 cm^3
• Polarizability: 44.309486 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -4.08
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6