2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 691421
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: c1(nc(ccc1C#N)C(C)C)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C21H29N5/c1-4-5-11-25-13-10-23-20(25)18-7-6-12-26(15-18)21-17(14-22)8-9-19(24-21)16(2)3/h8-10,13,16,18H,4-7,11-12,15H2,1-3H3
• InChIKey: JBJYSVXAVXAEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-6-isopropylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7363007
• LogD (pH = 7.4): 4.5548286
• Log P: 4.6668425
• Molar Refractivity: 105.9657 cm^3
• Polarizability: 39.945602 Å^3
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -5.38
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 6