N-methyl-N-[2-(2-methylphenyl)-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide

• ChemBase ID: 667721
• Molecular Formular: C27H34N2O2S
• Molecular Mass: 450.63606
• Monoisotopic Mass: 450.23409934
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)/C=C/c2sccc2)CC1)C
• Canonical SMILES: CN(C(=O)C1CCC1)C(C1CCN(CC1)C(=O)/C=C/c1cccs1)Cc1ccccc1C
• InChI: InChI=1S/C27H34N2O2S/c1-20-7-3-4-8-23(20)19-25(28(2)27(31)22-9-5-10-22)21-14-16-29(17-15-21)26(30)13-12-24-11-6-18-32-24/h3-4,6-8,11-13,18,21-22,25H,5,9-10,14-17,19H2,1-2H3/b13-12+
• InChIKey: ZDBZANOWLBYSOC-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(2-methylphenyl)-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-methyl-N-[2-(2-methylphenyl)-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide
• Synonyms: N-methyl-N-(2-(2-methylphenyl)-1-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}ethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2143645
• LogD (pH = 7.4): 5.214366
• Log P: 5.214366
• Molar Refractivity: 132.1849 cm^3
• Polarizability: 50.59535 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.27
• LOG S: -6.15
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7