3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase ID: 839555
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3cc(C#N)ccc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C23H34N4O/c1-2-27-12-4-7-22(27)17-25-23(28)9-8-19-10-13-26(14-11-19)18-21-6-3-5-20(15-21)16-24/h3,5-6,15,19,22H,2,4,7-14,17-18H2,1H3,(H,25,28)
• InChIKey: HRGUGMWNSGROOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.998788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3918424
• LogD (pH = 7.4): -0.021492416
• Log P: 2.73477
• Molar Refractivity: 114.5781 cm^3
• Polarizability: 44.435513 Å^3
• Polar Surface Area: 59.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.83
• Polar Surface Area: 59.37 Å^2