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

• ChemBase编号: 682792
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncccc2O)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ncccc1O)CN1CCCCC1
• InChI: InChI=1S/C20H28N6O2/c1-24-17(14-25-10-3-2-4-11-25)22-23-19(24)15-7-12-26(13-8-15)20(28)18-16(27)6-5-9-21-18/h5-6,9,15,27H,2-4,7-8,10-14H2,1H3
• InChIKey: BUJXAISTBIQMHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.726176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19887283
• LogD (pH = 7.4): 0.8043489
• Log P: 0.7967035
• 摩尔折射率: 108.6981 cm^3
• 极化性: 40.513992 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.17
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4