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

• ChemBase ID: 714801
• Molecular Formular: C19H27N3O4S
• Molecular Mass: 393.50038
• Monoisotopic Mass: 393.17222736
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)N1CCCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N3O4S/c23-19(18-5-4-12-26-18)20-17-7-6-15-8-11-22(14-16(15)13-17)27(24,25)21-9-2-1-3-10-21/h6-7,13,18H,1-5,8-12,14H2,(H,20,23)
• InChIKey: JVHWWJBLPYHWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1994698
• LogD (pH = 7.4): 1.199469
• Log P: 1.1994706
• Molar Refractivity: 105.0953 cm^3
• Polarizability: 40.837315 Å^3
• Polar Surface Area: 78.95 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: 1.49
• LOG S: -4.95
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2