N-[2-(dimethylamino)ethyl]-1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 327122
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C22H32N6O2/c1-17-4-6-18(7-5-17)8-9-21(29)27-13-10-19(11-14-27)28-16-20(24-25-28)22(30)23-12-15-26(2)3/h4-7,16,19H,8-15H2,1-3H3,(H,23,30)
• InChIKey: GBYIQZZQCKEZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3426678
• LogD (pH = 7.4): 0.40589696
• Log P: 1.5450716
• Molar Refractivity: 129.027 cm^3
• Polarizability: 44.574467 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -4.2
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7