3-(2-amino-1,3-thiazol-4-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 584529
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: n1c(scc1CCC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1)N
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CCc1csc(n1)N
• InChI: InChI=1S/C20H26N4OS/c21-20-22-17(14-26-20)5-6-19(25)23-11-8-18(9-12-23)24-10-7-15-3-1-2-4-16(15)13-24/h1-4,14,18H,5-13H2,(H2,21,22)
• InChIKey: KDUNASNHLOFAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-{3-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3538804
• LogD (pH = 7.4): 0.3281647
• Log P: 1.8751729
• Molar Refractivity: 105.9138 cm^3
• Polarizability: 40.280773 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -4.0
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4