1-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 734984
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(C(=O)NC2CCN(Cc3sccc3)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H21N3O2S/c24-19-17-6-2-1-5-16(17)18(12-21-19)20(25)22-14-7-9-23(10-8-14)13-15-4-3-11-26-15/h1-6,11-12,14H,7-10,13H2,(H,21,24)(H,22,25)
• InChIKey: RGBZHHHORQWHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 1-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2H-isoquinoline-4-carboxamide
• Synonyms: 1-oxo-N-[1-(2-thienylmethyl)piperidin-4-yl]-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.588883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0056767
• LogD (pH = 7.4): 0.73962694
• Log P: 1.896211
• Molar Refractivity: 103.1075 cm^3
• Polarizability: 39.083706 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -3.29
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4