(1s,4s)-4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclohexan-1-ol

• ChemBase ID: 377463
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)[C@@H]2CC[C@@H](CC2)O)CCC1)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H28N6O2/c1-23-17(12-24-10-8-20-13-24)21-22-18(23)15-3-2-9-25(11-15)19(27)14-4-6-16(26)7-5-14/h8,10,13-16,26H,2-7,9,11-12H2,1H3/t14-,15?,16+
• InChIKey: VWKFJGITLHFJMT-SKBLSWPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• Synonyms: cis-4-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.78535056
• LogD (pH = 7.4): -0.32058758
• Log P: -0.25987816
• Molar Refractivity: 103.0727 cm^3
• Polarizability: 38.70418 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -3.02
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4