2-(3-fluorophenoxy)-1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 692286
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)COc2cc(F)ccc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O3/c17-12-2-1-3-15(8-12)24-11-16(23)20-6-4-14(5-7-20)21-9-13(10-22)18-19-21/h1-3,8-9,14,22H,4-7,10-11H2
• InChIKey: HNPIVHYKKPJIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-fluorophenoxy)-1-{4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: (1-{1-[(3-fluorophenoxy)acetyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.901128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24765712
• LogD (pH = 7.4): 0.24765798
• Log P: 0.24765813
• 摩尔折射率: 95.5129 cm^3
• 极化性: 32.136402 Å^3
• 极化表面积: 80.48 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: -0.44
• LOG S: -2.57
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5