2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 691602
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(c2c(C#N)cccn2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1ncccc1C#N
• InChI: InChI=1S/C20H21N3O3/c1-25-17-8-7-14(11-18(17)26-2)19(24)16-6-4-10-23(13-16)20-15(12-21)5-3-9-22-20/h3,5,7-9,11,16H,4,6,10,13H2,1-2H3
• InChIKey: ZCCVYNDZQVXKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.311142
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9813797
• LogD (pH = 7.4): 2.9820766
• Log P: 2.9820857
• Molar Refractivity: 99.3362 cm^3
• Polarizability: 37.41083 Å^3
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.91
• LOG S: -4.51
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 5