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

• ChemBase ID: 520444
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H25N5O2/c1-22-15-8-3-2-7-14(15)21-16(22)9-4-10-20-17(24)13-6-5-11-23(12-13)18(19)25/h2-3,7-8,13H,4-6,9-12H2,1H3,(H2,19,25)(H,20,24)
• InChIKey: YOMJJOFPRCEJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.525076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37831438
• LogD (pH = 7.4): 0.55957997
• Log P: 0.5625176
• Molar Refractivity: 95.084 cm^3
• Polarizability: 37.642387 Å^3
• Polar Surface Area: 93.25 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: 0.05
• LOG S: -3.06
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5