N-[2-(2,3-dimethoxyphenyl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 404654
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2nnn(c2)CCN2CCCCC2)cccc1OC
• InChI: InChI=1S/C20H29N5O3/c1-27-18-8-6-7-16(19(18)28-2)9-10-21-20(26)17-15-25(23-22-17)14-13-24-11-4-3-5-12-24/h6-8,15H,3-5,9-14H2,1-2H3,(H,21,26)
• InChIKey: DENCPNCKCZQVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72622
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.896832
• LogD (pH = 7.4): 0.83730066
• Log P: 2.0471992
• Molar Refractivity: 119.3766 cm^3
• Polarizability: 41.0454 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.81
• LOG S: -3.8
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7