N-(cyclohexylmethyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 332227
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)NCC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cscc1)NCC1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c25-19(20-12-15-4-2-1-3-5-15)23-9-6-17(7-10-23)24-13-18(21-22-24)16-8-11-26-14-16/h8,11,13-15,17H,1-7,9-10,12H2,(H,20,25)
• InChIKey: RIMTZRYJLUKOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(cyclohexylmethyl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(cyclohexylmethyl)-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.24922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0918605
• LogD (pH = 7.4): 3.091862
• Log P: 3.091862
• Molar Refractivity: 114.2291 cm^3
• Polarizability: 40.70337 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: 3.29
• LOG S: -4.73
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4