N3-[3-(1H-1,3-benzodiazol-2-yl)propyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 578961
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N5O2/c18-17(24)22-10-4-5-12(11-22)16(23)19-9-3-8-15-20-13-6-1-2-7-14(13)21-15/h1-2,6-7,12H,3-5,8-11H2,(H2,18,24)(H,19,23)(H,20,21)
• InChIKey: AQTBZLUGYZGQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[3-(1H-1,3-benzodiazol-2-yl)propyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[3-(1H-1,3-benzodiazol-2-yl)propyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(1H-benzimidazol-2-yl)propyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834276
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.10126177
• LogD (pH = 7.4): 0.33475217
• Log P: 0.33884153
• Molar Refractivity: 90.1873 cm^3
• Polarizability: 35.88208 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: 3
• H Donor: 3
• Log P: -0.41
• LOG S: -2.56
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5