{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 855679
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H30N6O2/c1-24-12-9-21-19(24)18(27)16-7-10-25(11-8-16)20(28)17-14-26(23-22-17)13-15-5-3-2-4-6-15/h9,12,14-16,18,27H,2-8,10-11,13H2,1H3
• InChIKey: SAQLCFBQXDEHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: {1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• Synonyms: (1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3489273
• LogD (pH = 7.4): 1.7037888
• Log P: 1.7118183
• Molar Refractivity: 117.6419 cm^3
• Polarizability: 40.332275 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.26
• LOG S: -4.64
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5