N-[(1-methylpiperidin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase ID: 481754
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNS(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H25N3O2S/c1-18-9-4-5-14(12-18)11-17-22(20,21)19-10-8-15-6-2-3-7-16(15)13-19/h2-3,6-7,14,17H,4-5,8-13H2,1H3
• InChIKey: GCJCGBOMDQHBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• Synonyms: N-[(1-methylpiperidin-3-yl)methyl]-3,4-dihydroisoquinoline-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.79247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6594728
• LogD (pH = 7.4): 0.11426691
• Log P: 0.9730495
• Molar Refractivity: 89.6242 cm^3
• Polarizability: 35.642178 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -1.67
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2