2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 504315
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(N3Cc4c(CC3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(16-5-6-19-20(13-16)23-24-22-19)25-11-8-18(9-12-25)26-10-7-15-3-1-2-4-17(15)14-26/h1-6,13,18H,7-12,14H2,(H,22,23,24)
• InChIKey: YOVZBGMZRQHNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.123262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7446446
• LogD (pH = 7.4): 0.8414768
• Log P: 1.3573934
• Molar Refractivity: 106.3032 cm^3
• Polarizability: 40.92691 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.83
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2