(1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 865737
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)n1nnc(c1)CO
• InChI: InChI=1S/C16H23N5O/c1-2-13-3-4-14(17-9-13)10-20-7-5-16(6-8-20)21-11-15(12-22)18-19-21/h3-4,9,11,16,22H,2,5-8,10,12H2,1H3
• InChIKey: WPIRLKWFWLBLDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8978833
• LogD (pH = 7.4): 0.64969563
• Log P: 0.90742093
• 摩尔折射率: 96.6389 cm^3
• 极化性: 32.78356 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: -0.19
• LOG S: -0.24
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5