{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 576332
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(ncnn1CC)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C16H23N5O/c1-2-21-15(18-12-19-21)11-20-9-6-13(7-10-20)16(22)14-5-3-4-8-17-14/h3-5,8,12-13,16,22H,2,6-7,9-11H2,1H3
• InChIKey: RRAGEIMTOPRRIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40198687
• LogD (pH = 7.4): 0.6132933
• Log P: 0.6648466
• 摩尔折射率: 96.9749 cm^3
• 极化性: 32.85584 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -0.55
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5