1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-methoxypropan-1-one

• ChemBase编号: 462261
• 分子式: C16H20F3NO3
• 平均质量: 331.3301096
• 单一同位素质量: 331.13952817
• SMILES: C(c1cc(C2(CCN(C(=O)CCOC)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO3/c1-23-10-5-14(21)20-8-6-15(22,7-9-20)12-3-2-4-13(11-12)16(17,18)19/h2-4,11,22H,5-10H2,1H3
• InChIKey: WXUVMSCLEAQQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-methoxypropan-1-one
• 别名: 1-(3-methoxypropanoyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3241048
• LogD (pH = 7.4): 1.3241048
• Log P: 1.3241049
• 摩尔折射率: 79.6123 cm^3
• 极化性: 29.851814 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5