N-benzyl-3-{1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase ID: 856181
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C22H28N4O2/c1-25(16-19-5-3-2-4-6-19)21(27)9-7-18-11-13-26(14-12-18)22(28)10-8-20-15-23-17-24-20/h2-6,8,10,15,17-18H,7,9,11-14,16H2,1H3,(H,23,24)/b10-8+
• InChIKey: VPBNPLCDIYERMH-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC Traditional name: N-benzyl-3-{1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]piperidin-4-yl}-N-methylpropanamide
• Synonyms: N-benzyl-3-{1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-4-piperidinyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3965659
• LogD (pH = 7.4): 1.9435805
• Log P: 1.9628503
• Molar Refractivity: 110.9694 cm^3
• Polarizability: 42.19659 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -4.78
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7