(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编号: 377463
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (1s,4s)-4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78535056
• LogD (pH = 7.4): -0.32058758
• Log P: -0.25987816
• 摩尔折射率: 103.0727 cm^3
• 极化性: 38.70418 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.02
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4