3-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase ID: 337086
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)c(C#N)cccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C21H31N5O/c1-2-25-12-4-6-19(25)16-24-20(27)8-7-17-9-13-26(14-10-17)21-18(15-22)5-3-11-23-21/h3,5,11,17,19H,2,4,6-10,12-14,16H2,1H3,(H,24,27)
• InChIKey: UMERTMGQIPWFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• Synonyms: 3-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8363514
• LogD (pH = 7.4): 0.8244917
• Log P: 2.2782023
• Molar Refractivity: 108.6206 cm^3
• Polarizability: 41.303223 Å^3
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.61
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 7