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

• ChemBase ID: 409865
• Molecular Formular: C30H35N3O2
• Molecular Mass: 469.6178
• Monoisotopic Mass: 469.27292738
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C30H35N3O2/c1-32(23-26-14-18-31-19-15-26)29(22-25-6-4-3-5-7-25)27-16-20-33(21-17-27)30(34)13-10-24-8-11-28(35-2)12-9-24/h3-15,18-19,27,29H,16-17,20-23H2,1-2H3/b13-10+
• InChIKey: PFVRYGUTXRHLMX-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2705137
• LogD (pH = 7.4): 2.4596322
• Log P: 4.6859336
• Molar Refractivity: 142.9013 cm^3
• Polarizability: 55.030582 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.46
• LOG S: -5.06
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8