1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 673061
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)C2CCN(C(=O)Cc3ncsc3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCc2c(C1)cccc2)Cc1cscn1
• InChI: InChI=1S/C20H23N3O2S/c24-19(11-18-13-26-14-21-18)22-8-6-16(7-9-22)20(25)23-10-5-15-3-1-2-4-17(15)12-23/h1-4,13-14,16H,5-12H2
• InChIKey: AONFVLYCBATHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 2-{[1-(1,3-thiazol-4-ylacetyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7737288
• LogD (pH = 7.4): 1.773926
• Log P: 1.7739285
• Molar Refractivity: 101.7373 cm^3
• Polarizability: 38.919674 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -3.22
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3