6-(methylsulfanyl)-2-[4-(piperidin-3-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 862594
• Molecular Formular: C22H26N2OS
• Molecular Mass: 366.51964
• Monoisotopic Mass: 366.17658446
• SMILES: N1(C(=O)c2ccc(cc2)C2CNCCC2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C22H26N2OS/c1-26-21-9-8-20-15-24(12-10-18(20)13-21)22(25)17-6-4-16(5-7-17)19-3-2-11-23-14-19/h4-9,13,19,23H,2-3,10-12,14-15H2,1H3
• InChIKey: NZIHFXICAASLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-2-[4-(piperidin-3-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-(methylsulfanyl)-2-[4-(piperidin-3-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-(methylthio)-2-(4-piperidin-3-ylbenzoyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62852407
• LogD (pH = 7.4): 1.3408855
• Log P: 3.8468356
• Molar Refractivity: 110.9549 cm^3
• Polarizability: 42.37333 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -4.55
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3