1-{1-[2-(azepan-1-yl)acetyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 865994
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(=O)n(C2=CCN(C(=O)CN3CCCCCC3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)CN1CCCCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(15-22-11-5-1-2-6-12-22)23-13-9-16(10-14-23)24-18-8-4-3-7-17(18)21-20(24)26/h3-4,7-9H,1-2,5-6,10-15H2,(H,21,26)
• InChIKey: AOSGUOUPQWSOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(azepan-1-yl)acetyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{1-[2-(azepan-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(azepan-1-ylacetyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.340272
• LogD (pH = 7.4): 0.41262105
• Log P: 1.5269873
• Molar Refractivity: 104.388 cm^3
• Polarizability: 38.734863 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.75
• Polar Surface Area: 61.34 Å^2
• Rotatable Bonds: 3