N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-propylpiperidine-3-carboxamide

• ChemBase ID: 750053
• Molecular Formular: C26H32N4O3S
• Molecular Mass: 480.62228
• Monoisotopic Mass: 480.2195119
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC2CC2)CCC)CCC1)C(c1nccs1)C
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)CC1CC1
• InChI: InChI=1S/C26H32N4O3S/c1-3-12-29(15-18-9-10-18)24(31)19-6-5-13-28(16-19)21-8-4-7-20-22(21)26(33)30(25(20)32)17(2)23-27-11-14-34-23/h4,7-8,11,14,17-19H,3,5-6,9-10,12-13,15-16H2,1-2H3
• InChIKey: HYLIURNHXIQCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-propylpiperidine-3-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}-N-propylpiperidine-3-carboxamide
• Synonyms: N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-propyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5794718
• LogD (pH = 7.4): 3.5796723
• Log P: 3.5796747
• Molar Refractivity: 133.3401 cm^3
• Polarizability: 50.04782 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -5.27
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 6