N-[(1-methylpiperidin-3-yl)methyl]-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 730932
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CC)CC2)cc1)NCC1CN(CCC1)C
• Canonical SMILES: CCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C19H29N3O3S/c1-3-19(23)22-10-8-16-11-18(7-6-17(16)14-22)26(24,25)20-12-15-5-4-9-21(2)13-15/h6-7,11,15,20H,3-5,8-10,12-14H2,1-2H3
• InChIKey: MRGJEVAAUXEERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-[(1-methylpiperidin-3-yl)methyl]-2-propionyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.132144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2815406
• LogD (pH = 7.4): 0.48727152
• Log P: 1.2406317
• Molar Refractivity: 104.0333 cm^3
• Polarizability: 40.818974 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.44
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4