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

• ChemBase ID: 750540
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(C(=O)/C=C/c2ccncc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C23H34N4O2/c1-2-26-15-3-4-21(26)18-25-22(28)7-5-20-11-16-27(17-12-20)23(29)8-6-19-9-13-24-14-10-19/h6,8-10,13-14,20-21H,2-5,7,11-12,15-18H2,1H3,(H,25,28)/b8-6+
• InChIKey: GCTWSSZXZLRQNU-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(2E)-3-(4-pyridinyl)-2-propenoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.7744 cm^3
• Polarizability: 44.89383 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.980179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7207605
• LogD (pH = 7.4): 0.067173205
• Log P: 1.5228546

供应商提供(Chembridge)

• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.73