2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 459981
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: C(=O)(C1CN(C2CCN(c3cc(C(=O)N)ccn3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H31N5O3/c22-20(27)16-3-6-23-19(14-16)24-8-4-18(5-9-24)26-7-1-2-17(15-26)21(28)25-10-12-29-13-11-25/h3,6,14,17-18H,1-2,4-5,7-13,15H2,(H2,22,27)
• InChIKey: VGUWFTCVHVEDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-4-carboxamide
• Synonyms: 2-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4379663
• LogD (pH = 7.4): -2.107063
• Log P: -0.01355163
• Molar Refractivity: 112.0907 cm^3
• Polarizability: 42.298134 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.58
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 4