5-fluoro-2-[(2-methoxyphenyl)methyl]-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 591682
• Molecular Formular: C27H33FN4O2
• Molecular Mass: 464.5749232
• Monoisotopic Mass: 464.25875454
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3N(C)CCCC3)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)C1CCCCN1C)ccc(c2)F
• InChI: InChI=1S/C27H33FN4O2/c1-30-14-6-5-8-24(30)27(33)31-15-12-21(13-16-31)32-23-11-10-20(28)18-22(23)29-26(32)17-19-7-3-4-9-25(19)34-2/h3-4,7,9-11,18,21,24H,5-6,8,12-17H2,1-2H3
• InChIKey: URVLDVICFFKJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[(2-methoxyphenyl)methyl]-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[(2-methoxyphenyl)methyl]-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(2-methoxybenzyl)-1-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8344434
• LogD (pH = 7.4): 2.9508808
• Log P: 3.6331367
• Molar Refractivity: 130.746 cm^3
• Polarizability: 51.540936 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.18
• LOG S: -4.33
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4