(2E)-3-(2-chlorophenyl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 593214
• Molecular Formular: C26H25ClF3N3O2
• Molecular Mass: 503.9438096
• Monoisotopic Mass: 503.1587394
• SMILES: c1(nc2c(n1C1CCN(C(=O)/C=C/c3c(Cl)cccc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C26H25ClF3N3O2/c27-20-5-2-1-4-17(20)7-10-24(34)32-13-11-19(12-14-32)33-22-9-8-18(26(28,29)30)16-21(22)31-25(33)23-6-3-15-35-23/h1-2,4-5,7-10,16,19,23H,3,6,11-15H2/b10-7+
• InChIKey: QKJSQHQSUDEOAB-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 1-{1-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.120064
• LogD (pH = 7.4): 5.1445804
• Log P: 5.1449027
• Molar Refractivity: 128.9626 cm^3
• Polarizability: 49.4621 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.75
• LOG S: -8.32
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4