3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 342100
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: n1c(n[nH]c1CCC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C19H24ClN5O/c20-19-21-17(22-23-19)5-6-18(26)24-11-8-16(9-12-24)25-10-7-14-3-1-2-4-15(14)13-25/h1-4,16H,5-13H2,(H,21,22,23)
• InChIKey: FJYYKQPTTKQFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.270535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2813594
• LogD (pH = 7.4): 0.30516103
• Log P: 0.9470448
• Molar Refractivity: 104.741 cm^3
• Polarizability: 39.324387 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.22
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4