N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 620464
• Molecular Formular: C18H25ClN4O
• Molecular Mass: 348.8703
• Monoisotopic Mass: 348.17168912
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H25ClN4O/c1-23-10-2-3-13(12-23)4-7-18(24)20-9-8-17-21-15-6-5-14(19)11-16(15)22-17/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ZAFHQDDQTAXCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.705504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0797372
• LogD (pH = 7.4): 0.6191321
• Log P: 2.3160925
• Molar Refractivity: 96.5423 cm^3
• Polarizability: 38.7718 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: 2.26
• LOG S: -3.67
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6