5-fluoro-2-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 321496
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)C2CCN(CC2)C(C)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H29FN4O/c1-14(2)25-11-8-15(9-12-25)21(27)26-10-4-3-5-19(26)20-23-17-7-6-16(22)13-18(17)24-20/h6-7,13-15,19H,3-5,8-12H2,1-2H3,(H,23,24)
• InChIKey: HMADOBSEZIFFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(1-isopropylpiperidine-4-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(1-isopropyl-4-piperidinyl)carbonyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47852746
• LogD (pH = 7.4): 1.038
• Log P: 2.9659946
• Molar Refractivity: 104.1068 cm^3
• Polarizability: 41.349106 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.71
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3