3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 381595
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)/C=C/c2cnccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)/C=C/c1cccnc1)C
• InChI: InChI=1S/C28H35N5O3/c1-31(2)19-20-33-26(35)28(30-27(33)36,15-12-22-7-4-3-5-8-22)24-13-17-32(18-14-24)25(34)11-10-23-9-6-16-29-21-23/h3-11,16,21,24H,12-15,17-20H2,1-2H3,(H,30,36)/b11-10+
• InChIKey: YMHLCQVPJAPGSD-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.44
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 1.31

JChem

• Molar Refractivity: 140.4401 cm^3
• Polarizability: 53.85721 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 11.567517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57612234
• LogD (pH = 7.4): 1.2460738
• Log P: 2.393778