4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 517822
• Molecular Formular: C31H34N4O3S
• Molecular Mass: 542.69166
• Monoisotopic Mass: 542.23516197
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(Cc3ccccc3)CC2)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H34N4O3S/c1-21(28-32-14-18-39-28)35-30(37)25-10-5-11-26(27(25)31(35)38)34-15-6-9-24(20-34)29(36)33-16-12-23(13-17-33)19-22-7-3-2-4-8-22/h2-5,7-8,10-11,14,18,21,23-24H,6,9,12-13,15-17,19-20H2,1H3
• InChIKey: LCTAXOJADPOFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: 4-{3-[(4-benzyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-[1-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6353235
• LogD (pH = 7.4): 4.6355224
• Log P: 4.635525
• Molar Refractivity: 153.5121 cm^3
• Polarizability: 57.69947 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 5.28
• LOG S: -6.6