1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 373886
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)CCc3cnccc3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)CCc1cccnc1
• InChI: InChI=1S/C21H25N3O4S/c25-21(6-3-17-2-1-8-22-15-17)23-9-7-18-14-20(5-4-19(18)16-23)29(26,27)24-10-12-28-13-11-24/h1-2,4-5,8,14-15H,3,6-7,9-13,16H2
• InChIKey: AYBRCWJINSCSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 6-(morpholin-4-ylsulfonyl)-2-(3-pyridin-3-ylpropanoyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.19
• LOG S: -1.95
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.9856323
• LogD (pH = 7.4): 1.0762217
• Log P: 1.077544
• Molar Refractivity: 110.3733 cm^3
• Polarizability: 43.172993 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0