N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 369442
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)c2ncccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)c1ccccn1)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-25(16-12-19-8-2-4-13-23-19)21(27)11-10-18-7-6-15-26(17-18)22(28)20-9-3-5-14-24-20/h2-5,8-9,13-14,18H,6-7,10-12,15-17H2,1H3
• InChIKey: YXXJWIIBAMDOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridine-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-methyl-3-[1-(2-pyridinylcarbonyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6453563
• LogD (pH = 7.4): 1.6887609
• Log P: 1.6893455
• Molar Refractivity: 108.1304 cm^3
• Polarizability: 41.700092 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.32
• LOG S: -4.19
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7