N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase ID: 829036
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)CC)CCC1)cc2)C)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-18(24)23-9-5-6-15(12-23)19(25)20-11-14-7-8-17-16(10-14)21-13(2)22(17)3/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,20,25)
• InChIKey: KEVBILJCTPSAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-propanoylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-propanoylpiperidine-3-carboxamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1-propionyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0988699
• Log P: 1.1208233
• Molar Refractivity: 96.6935 cm^3
• Polarizability: 38.264248 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.610626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4618007

供应商提供(Chembridge)

• Log P: 1.09
• LOG S: -2.63
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1