ethyl 4-(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-amido)piperidine-1-carboxylate

• ChemBase ID: 855463
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCC(=O)Nc1cc(C(=O)NC2CCN(CC2)C(=O)OCC)c2c(c1)nc(n2C)Cc1ccccc1
• InChI: InChI=1S/C27H33N5O4/c1-4-24(33)28-20-16-21(26(34)29-19-11-13-32(14-12-19)27(35)36-5-2)25-22(17-20)30-23(31(25)3)15-18-9-7-6-8-10-18/h6-10,16-17,19H,4-5,11-15H2,1-3H3,(H,28,33)(H,29,34)
• InChIKey: KFHBDXSHGOTMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-amido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-benzyl-3-methyl-6-propanamido-1,3-benzodiazole-4-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-({[2-benzyl-1-methyl-5-(propionylamino)-1H-benzimidazol-7-yl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5752594
• LogD (pH = 7.4): 2.6813939
• Log P: 2.6829467
• Molar Refractivity: 138.5873 cm^3
• Polarizability: 53.226242 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.7
• LOG S: -7.69
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5