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

• ChemBase ID: 507514
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nnn(c1)CCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c29-23(17-20-9-5-2-6-10-20)21-12-14-27(15-13-21)24(30)22-18-28(26-25-22)16-11-19-7-3-1-4-8-19/h2,5-6,9-10,18-19,21,23,29H,1,3-4,7-8,11-17H2
• InChIKey: MRBKEFAFTUSBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0365324
• LogD (pH = 7.4): 4.036533
• Log P: 4.036533
• Molar Refractivity: 129.8213 cm^3
• Polarizability: 45.325138 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -6.28
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7