N-[2-(piperidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase ID: 632885
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)N1CCCCC1
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C20H24N4O3S/c25-20(19-6-2-3-10-21-19)22-18-8-7-16-9-13-24(15-17(16)14-18)28(26,27)23-11-4-1-5-12-23/h2-3,6-8,10,14H,1,4-5,9,11-13,15H2,(H,22,25)
• InChIKey: KRVGZKOVKBJRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(piperidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• Synonyms: N-[2-(1-piperidinylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7781858
• LogD (pH = 7.4): 1.7781886
• Log P: 1.7781909
• Molar Refractivity: 109.4972 cm^3
• Polarizability: 42.16311 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.33
• LOG S: -5.6
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2