(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 864599
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N4OS/c26-20(18-13-15-5-1-2-6-16(15)14-22-18)24-9-11-25(12-10-24)21-23-17-7-3-4-8-19(17)27-21/h1-8,18,22H,9-14H2/t18-/m1/s1
• InChIKey: IMANTWSGHVATHH-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (3R)-3-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1194952
• LogD (pH = 7.4): 2.8449059
• Log P: 3.464548
• Molar Refractivity: 107.1537 cm^3
• Polarizability: 42.352543 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.88
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2