1-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 353463
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCn2c(=O)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCn1ccccc1=O
• InChI: InChI=1S/C20H22N4O2/c25-18-9-3-4-11-23(18)13-10-19(26)24-12-5-6-15(14-24)20-21-16-7-1-2-8-17(16)22-20/h1-4,7-9,11,15H,5-6,10,12-14H2,(H,21,22)
• InChIKey: PNCIDDOWFKMBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• Synonyms: 1-{3-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2322963
• LogD (pH = 7.4): 1.4276291
• Log P: 1.4308761
• Molar Refractivity: 100.335 cm^3
• Polarizability: 39.06028 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.0
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4