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

• ChemBase编号: 763506
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)c2cc(c(cc2)F)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C16H19FN4O2/c1-11-8-12(2-3-15(11)17)16(23)20-6-4-14(5-7-20)21-9-13(10-22)18-19-21/h2-3,8-9,14,22H,4-7,10H2,1H3
• InChIKey: BNWRRTONHLZNDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0983492
• LogD (pH = 7.4): 1.0983503
• Log P: 1.0983504
• 摩尔折射率: 95.2625 cm^3
• 极化性: 31.131521 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.51
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3