methyl 4-(4-{[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 568016
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H26N4O3/c1-16-22(28-24(32-16)18-7-9-19(10-8-18)25(30)31-2)15-29-13-11-17(12-14-29)23-26-20-5-3-4-6-21(20)27-23/h3-10,17H,11-15H2,1-2H3,(H,26,27)
• InChIKey: VMJOJBXVXFQTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-{[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(4-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.38511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90028185
• LogD (pH = 7.4): 3.0647938
• Log P: 3.8448396
• Molar Refractivity: 132.2119 cm^3
• Polarizability: 48.45116 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.77
• LOG S: -6.18
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5