N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase ID: 562475
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)CCCN1CCCCC1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C)CCCN1CCCCC1
• InChI: InChI=1S/C18H26N4O/c1-14(18-20-15-8-3-4-9-16(15)21-18)19-17(23)10-7-13-22-11-5-2-6-12-22/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,19,23)(H,20,21)
• InChIKey: FIQKKEDMBIPGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.405799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3815904
• LogD (pH = 7.4): 0.01017693
• Log P: 1.975545
• Molar Refractivity: 91.732 cm^3
• Polarizability: 36.925167 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.47
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6