4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 370248
• Molecular Formular: C25H29N3O3S
• Molecular Mass: 451.58106
• Monoisotopic Mass: 451.1929628
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCCC2)CC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C25H29N3O3S/c29-23(27-12-3-1-2-4-13-27)18-10-14-26(15-11-18)21-9-5-8-20-22(21)25(31)28(24(20)30)17-19-7-6-16-32-19/h5-9,16,18H,1-4,10-15,17H2
• InChIKey: ZFUIXTDIQKWFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-[4-(1-azepanylcarbonyl)-1-piperidinyl]-2-(2-thienylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6708307
• LogD (pH = 7.4): 3.670951
• Log P: 3.6709523
• Molar Refractivity: 126.8831 cm^3
• Polarizability: 47.229015 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.81
• LOG S: -5.01
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4