ethyl 4-{[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase ID: 390423
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1c2c([nH]c1CCNC1CCN(C(=O)OCC)CC1)ccc(c2C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H28N4O2/c1-4-25-19(24)23-11-8-15(9-12-23)20-10-7-17-21-16-6-5-13(2)14(3)18(16)22-17/h5-6,15,20H,4,7-12H2,1-3H3,(H,21,22)
• InChIKey: CCKAEQRCMKOWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-{[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.183557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6140102
• LogD (pH = 7.4): -0.03665004
• Log P: 2.3846743
• Molar Refractivity: 98.4198 cm^3
• Polarizability: 39.205803 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -2.89
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6