{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 791671
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C14H19N5O/c20-11-13-10-19(17-16-13)14-3-6-18(7-4-14)9-12-2-1-5-15-8-12/h1-2,5,8,10,14,20H,3-4,6-7,9,11H2
• InChIKey: RKULYZMJRHNFBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6691346
• LogD (pH = 7.4): -0.89830005
• Log P: -0.13204102
• 摩尔折射率: 87.5189 cm^3
• 极化性: 29.181572 Å^3
• 极化表面积: 67.07 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: -1.22
• LOG S: 0.56
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4