1-acetyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 548051
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-12(23)22-9-6-13(7-10-22)18(24)19-8-5-17-20-15-4-3-14(25-2)11-16(15)21-17/h3-4,11,13H,5-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: NAQGQEPPBCBXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2909709
• LogD (pH = 7.4): 0.06273524
• Log P: 0.07014713
• Molar Refractivity: 93.3728 cm^3
• Polarizability: 37.264305 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.53
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5