1-(1,4-dioxane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 681885
• 分子式: C17H20F3NO4
• 平均质量: 359.3402096
• 单一同位素质量: 359.13444279
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C1OCCOC1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1COCCO1
• InChI: InChI=1S/C17H20F3NO4/c18-17(19,20)13-3-1-2-12(10-13)16(23)4-6-21(7-5-16)15(22)14-11-24-8-9-25-14/h1-3,10,14,23H,4-9,11H2
• InChIKey: BLNCQHZLDFLDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1,4-dioxane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(1,4-dioxan-2-ylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.927075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.080548
• LogD (pH = 7.4): 1.0805479
• Log P: 1.080548
• 摩尔折射率: 83.7327 cm^3
• 极化性: 31.733238 Å^3
• 极化表面积: 59.0 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: 1.29
• LOG S: -2.92
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3