N3-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 428008
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: n1c2c([nH]c1CCCNC(=O)C1CN(C(=O)N)CCC1)ccc(c2)Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H22ClN5O2/c18-12-5-6-13-14(9-12)22-15(21-13)4-1-7-20-16(24)11-3-2-8-23(10-11)17(19)25/h5-6,9,11H,1-4,7-8,10H2,(H2,19,25)(H,20,24)(H,21,22)
• InChIKey: DAOSYNUBLVLKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732866
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7827251
• LogD (pH = 7.4): 0.9403951
• Log P: 0.9428862
• Molar Refractivity: 94.9921 cm^3
• Polarizability: 37.771084 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: 0.08
• LOG S: -3.23
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5