4-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 470441
• Molecular Formular: C20H33N5OS
• Molecular Mass: 391.57392
• Monoisotopic Mass: 391.2405817
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H33N5OS/c26-20(24-9-7-18(8-10-24)23-12-14-27-15-13-23)19-16-25(22-21-19)11-6-17-4-2-1-3-5-17/h16-18H,1-15H2
• InChIKey: XQOFWJZLDYVWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-(1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28648955
• LogD (pH = 7.4): 1.4679314
• Log P: 2.5729358
• Molar Refractivity: 123.0524 cm^3
• Polarizability: 42.73738 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -3.91
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5