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

• ChemBase ID: 691893
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(=O)Cc2cnccc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H34N4O2/c1-2-25-12-4-6-20(25)17-24-21(27)8-7-18-9-13-26(14-10-18)22(28)15-19-5-3-11-23-16-19/h3,5,11,16,18,20H,2,4,6-10,12-15,17H2,1H3,(H,24,27)
• InChIKey: AJLSJYRLLHYMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(3-pyridinylacetyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1968958
• LogD (pH = 7.4): -0.45708358
• Log P: 0.99776244
• Molar Refractivity: 111.0801 cm^3
• Polarizability: 43.219196 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.79
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7