2-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 632276
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2N(Cc3c(C2)cccc3)CC)CC1)C
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-3-20-13-15-7-5-4-6-14(15)12-17(20)18(22)19-16-8-10-21(11-9-16)25(2,23)24/h4-7,16-17H,3,8-13H2,1-2H3,(H,19,22)
• InChIKey: IAEDREZHAUMZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-ethyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.158624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5819627
• LogD (pH = 7.4): -0.06506416
• Log P: 0.16675137
• Molar Refractivity: 98.531 cm^3
• Polarizability: 39.020752 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.59
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3