1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase ID: 683162
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(n2c(nn1)cccc2)C1CN(CCC(=O)N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C23H27N5O/c29-22(27-15-10-18-6-1-2-7-19(18)17-27)11-14-26-12-5-8-20(16-26)23-25-24-21-9-3-4-13-28(21)23/h1-4,6-7,9,13,20H,5,8,10-12,14-17H2
• InChIKey: OKTIAGRKSJHYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one
• Synonyms: 2-[3-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4660937
• LogD (pH = 7.4): 0.16932267
• Log P: 1.684463
• Molar Refractivity: 116.4874 cm^3
• Polarizability: 43.450005 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -3.58
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4