N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 719327
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NC1CCN(c2c(C#N)cccn2)CC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)18-23-9-12-26(18)15(3)20(27)24-17-6-10-25(11-7-17)19-16(13-21)5-4-8-22-19/h4-5,8-9,12,14-15,17H,6-7,10-11H2,1-3H3,(H,24,27)
• InChIKey: FMMUMFKNUFCCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.161315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1076989
• LogD (pH = 7.4): 1.9266905
• Log P: 2.0593274
• Molar Refractivity: 104.6768 cm^3
• Polarizability: 39.47457 Å^3
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -3.04
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 5