1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase ID: 697326
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: C1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H19FN4O2/c18-10-4-5-11-12(9-10)21-14(20-11)13-3-1-2-8-22(13)16(24)17(6-7-17)15(19)23/h4-5,9,13H,1-3,6-8H2,(H2,19,23)(H,20,21)
• InChIKey: UHLSZXNVTVOOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3173223
• LogD (pH = 7.4): 1.424936
• Log P: 1.4265465
• Molar Refractivity: 84.6527 cm^3
• Polarizability: 33.70097 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.48
• LOG S: -2.02
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 3