(2E)-1-(3-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 529129
• Molecular Formular: C30H35N3O2S
• Molecular Mass: 501.6828
• Monoisotopic Mass: 501.24499838
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(COc2ccc(CN3CCN(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)c1ccccc1)/C=C/c1cccs1
• InChI: InChI=1S/C30H35N3O2S/c34-30(15-14-29-9-5-21-36-29)33-16-4-6-26(23-33)24-35-28-12-10-25(11-13-28)22-31-17-19-32(20-18-31)27-7-2-1-3-8-27/h1-3,5,7-15,21,26H,4,6,16-20,22-24H2/b15-14+
• InChIKey: ZHRDDCPCFRGFLZ-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-phenyl-4-[4-({1-[(2E)-3-(2-thienyl)-2-propenoyl]-3-piperidinyl}methoxy)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2605317
• LogD (pH = 7.4): 4.9879284
• Log P: 5.523382
• Molar Refractivity: 149.3601 cm^3
• Polarizability: 56.883354 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.07
• LOG S: -6.84
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8