1-(carbamoylmethyl)-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 664175
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H20ClN5O2/c17-11-1-2-12-13(7-11)21-15(20-12)8-19-16(24)10-3-5-22(6-4-10)9-14(18)23/h1-2,7,10H,3-6,8-9H2,(H2,18,23)(H,19,24)(H,20,21)
• InChIKey: ZOSJXXIJQRQYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.361202
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8778355
• LogD (pH = 7.4): -0.2336571
• Log P: 0.038996685
• Molar Refractivity: 90.6506 cm^3
• Polarizability: 36.315594 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -1.29
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5