ethyl 1-[5-acetamido-1-ethyl-2-(3-methoxyphenyl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-4-carboxylate

• ChemBase ID: 334578
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: c1(n(c2c(C(=O)N3CCC(C(=O)OCC)CC3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1cccc(c1)OC
• InChI: InChI=1S/C27H32N4O5/c1-5-31-24-22(26(33)30-12-10-18(11-13-30)27(34)36-6-2)15-20(28-17(3)32)16-23(24)29-25(31)19-8-7-9-21(14-19)35-4/h7-9,14-16,18H,5-6,10-13H2,1-4H3,(H,28,32)
• InChIKey: YSBKJYVMSZYFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[5-acetamido-1-ethyl-2-(3-methoxyphenyl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[6-acetamido-3-ethyl-2-(3-methoxyphenyl)-1,3-benzodiazole-4-carbonyl]piperidine-4-carboxylate
• Synonyms: ethyl 1-{[5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-1H-benzimidazol-7-yl]carbonyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7992535
• LogD (pH = 7.4): 2.8183527
• Log P: 2.8186026
• Molar Refractivity: 147.813 cm^3
• Polarizability: 53.516846 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.23
• LOG S: -6.61
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 4