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

• ChemBase ID: 629427
• Molecular Formular: C21H33N3O4S
• Molecular Mass: 423.56942
• Monoisotopic Mass: 423.21917755
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CCOCC)CC2)cc1)NCC1CN(CCC1)C
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C21H33N3O4S/c1-3-28-12-9-21(25)24-11-8-18-13-20(7-6-19(18)16-24)29(26,27)22-14-17-5-4-10-23(2)15-17/h6-7,13,17,22H,3-5,8-12,14-16H2,1-2H3
• InChIKey: NLYKEFCMCBCNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.74
• LOG S: -3.77
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.5623772
• LogD (pH = 7.4): 0.20643483
• Log P: 0.959795
• Molar Refractivity: 115.3078 cm^3
• Polarizability: 45.20381 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.132144
• H Acceptors: 5
• H Donor: 1