N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase ID: 336750
• Molecular Formular: C18H25ClN4O
• Molecular Mass: 348.8703
• Monoisotopic Mass: 348.17168912
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCCc1nc2c([nH]1)ccc(c2)Cl)CCCN1CCCCC1
• InChI: InChI=1S/C18H25ClN4O/c19-14-6-7-15-16(13-14)22-17(21-15)8-9-20-18(24)5-4-12-23-10-2-1-3-11-23/h6-7,13H,1-5,8-12H2,(H,20,24)(H,21,22)
• InChIKey: OJFSRVPBFRBWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1518373
• LogD (pH = 7.4): 0.28174618
• Log P: 2.3858814
• Molar Refractivity: 96.7423 cm^3
• Polarizability: 38.7718 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.02
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7