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

• ChemBase ID: 627970
• Molecular Formular: C32H40N4O5
• Molecular Mass: 560.6838
• Monoisotopic Mass: 560.2998704
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3cc(OC)ccc3)CC2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C32H40N4O5/c1-32(2)20-24(12-18-41-32)36-30(38)26-10-5-11-27(28(26)31(36)39)35-13-6-7-22(21-35)29(37)34-16-14-33(15-17-34)23-8-4-9-25(19-23)40-3/h4-5,8-11,19,22,24H,6-7,12-18,20-21H2,1-3H3
• InChIKey: PLZCXDSXQGWNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.133103
• LogD (pH = 7.4): 3.1334722
• Log P: 3.133477
• Molar Refractivity: 159.0279 cm^3
• Polarizability: 59.56476 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.67
• LOG S: -7.0
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4