1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 680322
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(cc1)CC)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C20H29N5O2/c1-2-16-4-6-17(7-5-16)14-24-11-8-18(9-12-24)25-15-19(22-23-25)20(27)21-10-3-13-26/h4-7,15,18,26H,2-3,8-14H2,1H3,(H,21,27)
• InChIKey: OOZQMGDKVHIJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(4-ethylbenzyl)-4-piperidinyl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4232105
• LogD (pH = 7.4): 0.29851615
• Log P: 1.5595237
• Molar Refractivity: 117.7851 cm^3
• Polarizability: 40.21704 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.34
• LOG S: -4.12
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7