4-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 340887
• Molecular Formular: C33H35N5O3
• Molecular Mass: 549.6627
• Monoisotopic Mass: 549.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C33H35N5O3/c39-31(37-21-19-35(20-22-37)16-6-10-25-7-2-1-3-8-25)27-13-17-36(18-14-27)29-12-4-11-28-30(29)33(41)38(32(28)40)24-26-9-5-15-34-23-26/h1-12,15,23,27H,13-14,16-22,24H2/b10-6+
• InChIKey: FKIJKMSBDNWTAR-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-[4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1-piperidinyl]-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3127728
• LogD (pH = 7.4): 3.3742054
• Log P: 3.4269722
• Molar Refractivity: 162.0746 cm^3
• Polarizability: 60.44534 Å^3
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.13
• LOG S: -5.38
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 7