(2E)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 856037
• Molecular Formular: C27H31N3OS
• Molecular Mass: 445.61954
• Monoisotopic Mass: 445.21878363
• SMILES: N1(C(=O)/C=C/c2sccc2)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)/C=C/c1cccs1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C27H31N3OS/c1-29(21-23-11-15-28-16-12-23)26(20-22-6-3-2-4-7-22)24-13-17-30(18-14-24)27(31)10-9-25-8-5-19-32-25/h2-12,15-16,19,24,26H,13-14,17-18,20-21H2,1H3/b10-9+
• InChIKey: GGZGEWBCJBXKSD-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: N-methyl-2-phenyl-N-(4-pyridinylmethyl)-1-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3410664
• LogD (pH = 7.4): 2.5301847
• Log P: 4.756486
• Molar Refractivity: 133.328 cm^3
• Polarizability: 51.144707 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -5.06
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8