4-{3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 335617
• Molecular Formular: C33H35ClN4O4
• Molecular Mass: 587.1084
• Monoisotopic Mass: 586.2346833
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(Cl)cccc3)CC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C33H35ClN4O4/c1-42-25-9-4-7-23(21-25)14-16-38-32(40)26-10-5-13-29(30(26)33(38)41)37-15-6-8-24(22-37)31(39)36-19-17-35(18-20-36)28-12-3-2-11-27(28)34/h2-5,7,9-13,21,24H,6,8,14-20,22H2,1H3
• InChIKey: AOSWBMQFRZACCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• Synonyms: 4-(3-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[2-(3-methoxyphenyl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0922756
• LogD (pH = 7.4): 5.0923176
• Log P: 5.092318
• Molar Refractivity: 165.6678 cm^3
• Polarizability: 61.847416 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.71
• LOG S: -8.33
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 6