N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase ID: 623976
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H28N4O2/c1-3-19(25)24-13-7-8-15(14-24)20(26)21-12-6-11-18-22-16-9-4-5-10-17(16)23(18)2/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H,21,26)
• InChIKey: LLQSKURNEZBWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
• Synonyms: N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-1-propionyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4123957
• LogD (pH = 7.4): 1.5936613
• Log P: 1.596599
• Molar Refractivity: 101.0342 cm^3
• Polarizability: 40.19027 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.36
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6