6-(dimethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 656218
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)NCCN2CC(c3ccccc3)CCC2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-24(2)20-11-10-18(15-23-20)21(26)22-12-14-25-13-6-9-19(16-25)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,22,26)
• InChIKey: ZXPZSLSIRNCILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(dimethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-(dimethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15556218
• LogD (pH = 7.4): 1.9929092
• Log P: 2.9001787
• Molar Refractivity: 107.346 cm^3
• Polarizability: 40.29595 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.63
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6