N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpiperidine-2-carboxamide

• ChemBase ID: 697725
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H22N4O/c1-20-11-5-4-8-14(20)16(21)17-10-9-15-18-12-6-2-3-7-13(12)19-15/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: IYMFAXLMBNQXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpiperidine-2-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0211897
• LogD (pH = 7.4): 0.8808355
• Log P: 1.4681191
• Molar Refractivity: 82.2284 cm^3
• Polarizability: 33.235847 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -2.32
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4