1-[4-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 738921
• Molecular Formular: C28H33FN4O3
• Molecular Mass: 492.5850232
• Monoisotopic Mass: 492.25366916
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3CCN(C(=O)C)CC3)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C)ccc(c2)F
• InChI: InChI=1S/C28H33FN4O3/c1-19(34)31-13-9-20(10-14-31)28(35)32-15-11-23(12-16-32)33-25-8-7-22(29)18-24(25)30-27(33)17-21-5-3-4-6-26(21)36-2/h3-8,18,20,23H,9-17H2,1-2H3
• InChIKey: KTCYPQKHRXBOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidine-1-carbonyl)piperidin-1-yl]ethanone
• Synonyms: 1-{1-[(1-acetyl-4-piperidinyl)carbonyl]-4-piperidinyl}-5-fluoro-2-(2-methoxybenzyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.02903
• LogD (pH = 7.4): 2.3853564
• Log P: 2.3928359
• Molar Refractivity: 135.4272 cm^3
• Polarizability: 53.06956 Å^3
• Polar Surface Area: 67.67 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: 1.04
• LOG S: -4.53
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4