N-benzyl-N-butyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase ID: 367316
• Molecular Formular: C29H32N4O3S
• Molecular Mass: 516.65438
• Monoisotopic Mass: 516.2195119
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CCCC)CCC1)Cc1nccs1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O3S/c1-2-3-15-32(18-21-9-5-4-6-10-21)27(34)22-11-8-16-31(19-22)24-13-7-12-23-26(24)29(36)33(28(23)35)20-25-30-14-17-37-25/h4-7,9-10,12-14,17,22H,2-3,8,11,15-16,18-20H2,1H3
• InChIKey: DVYBKLFIKRJXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-butyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-N-butyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]piperidine-3-carboxamide
• Synonyms: N-benzyl-N-butyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3991475
• LogD (pH = 7.4): 4.399372
• Log P: 4.399375
• Molar Refractivity: 146.1178 cm^3
• Polarizability: 54.818947 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.47
• LOG S: -6.5
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 7