4-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 840816
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3S/c22-28(26,27)20-9-7-17(8-10-20)21(25)24-12-3-6-19(15-24)23-13-11-16-4-1-2-5-18(16)14-23/h1-2,4-5,7-10,19H,3,6,11-15H2,(H2,22,26,27)
• InChIKey: SMIAWKNKXIJKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.95036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45889005
• LogD (pH = 7.4): 1.3132081
• Log P: 2.0287564
• Molar Refractivity: 110.2402 cm^3
• Polarizability: 42.750053 Å^3
• Polar Surface Area: 83.71 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: 1.28
• LOG S: -3.21
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3