N-(3-hydroxypropyl)-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 631894
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H26N6O2/c28-13-3-9-23-21(29)20-15-27(25-24-20)17-7-11-26(12-8-17)14-16-6-10-22-19-5-2-1-4-18(16)19/h1-2,4-6,10,15,17,28H,3,7-9,11-14H2,(H,23,29)
• InChIKey: ARRCYZZKCARLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1-[1-(4-quinolinylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724816
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3701108
• LogD (pH = 7.4): -0.7181802
• Log P: 0.75918835
• Molar Refractivity: 122.0642 cm^3
• Polarizability: 43.216343 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.8
• LOG S: -3.71
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7