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

• ChemBase ID: 519232
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3ncccc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H34N4O/c1-2-25-13-5-7-20(25)16-23-21(26)9-8-18-10-14-24(15-11-18)17-19-6-3-4-12-22-19/h3-4,6,12,18,20H,2,5,7-11,13-17H2,1H3,(H,23,26)
• InChIKey: YEYYBWGPMJLNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8047585
• LogD (pH = 7.4): -0.3853394
• Log P: 1.7424734
• Molar Refractivity: 106.1774 cm^3
• Polarizability: 41.70411 Å^3
• Polar Surface Area: 48.47 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: 2.19
• LOG S: -2.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7