1-[1-(2-aminopyridine-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase ID: 316664
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c21-19-13-16(10-11-22-19)20(25)23-12-4-7-17(14-23)18(24)9-8-15-5-2-1-3-6-15/h1-3,5-6,10-11,13,17H,4,7-9,12,14H2,(H2,21,22)
• InChIKey: XZORVFFYEOXENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-aminopyridine-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[1-(2-aminopyridine-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• Synonyms: 1-[1-(2-aminoisonicotinoyl)-3-piperidinyl]-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.647318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5352998
• LogD (pH = 7.4): 2.6548717
• Log P: 2.6566496
• Molar Refractivity: 98.8887 cm^3
• Polarizability: 37.072266 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.82
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 5