4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide

• ChemBase ID: 647137
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)Nc2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-16-7-5-6-10-19(16)22-21(27)25-13-11-18(12-14-25)26-15-20(23-24-26)17-8-3-4-9-17/h5-7,10,15,17-18H,2-4,8-9,11-14H2,1H3,(H,22,27)
• InChIKey: PCNSQGOZJRSPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide
• Synonyms: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-ethylphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.536225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9399195
• LogD (pH = 7.4): 3.9399228
• Log P: 3.9399233
• Molar Refractivity: 119.0074 cm^3
• Polarizability: 40.513306 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.84
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4