1-acetyl-N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 543242
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1c2c([nH]c1CCCNC(=O)C1CN(C(=O)C)CCC1)ccc(c2)Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-12(24)23-9-3-4-13(11-23)18(25)20-8-2-5-17-21-15-7-6-14(19)10-16(15)22-17/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: STMURXYITSWAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1162707
• LogD (pH = 7.4): 1.2739407
• Log P: 1.2764317
• Molar Refractivity: 96.3154 cm^3
• Polarizability: 38.46259 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.33
• LOG S: -2.98
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5