ethyl 4-(3-{[(2-methoxyphenyl)formamido]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate

• ChemBase ID: 629049
• Molecular Formular: C23H32N6O4
• Molecular Mass: 456.53798
• Monoisotopic Mass: 456.24850353
• SMILES: n12c(nnc1CCN(C1CCN(C(=O)OCC)CC1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H32N6O4/c1-3-33-23(31)28-11-8-17(9-12-28)27-13-10-20-25-26-21(29(20)15-14-27)16-24-22(30)18-6-4-5-7-19(18)32-2/h4-7,17H,3,8-16H2,1-2H3,(H,24,30)
• InChIKey: AKJOKANCINHJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-{[(2-methoxyphenyl)formamido]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(3-{[(2-methoxyphenyl)formamido]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
• Synonyms: ethyl 4-(3-{[(2-methoxybenzoyl)amino]methyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993462
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3460839
• LogD (pH = 7.4): -0.5795768
• Log P: 0.14213543
• Molar Refractivity: 125.1982 cm^3
• Polarizability: 47.0177 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.4
• LOG S: -4.93
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 4